1,4-dioxane

• ChemBase编号: 3006
• 分子式: C4H8O2
• 平均质量: 88.10512
• 单一同位素质量: 88.0524295
• SMILES: C1COCCO1
• Canonical SMILES: O1CCOCC1
• InChI: InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
• InChIKey: RYHBNJHYFVUHQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dioxane
• IUPAC传统名: 1,4-diethylene dioxide; dioxane
• 别名: 1,4-二氧六环 溶液; 1,4-二氧六环, 无水; 1,4-二氧六环, ACS; 1,4-二噁烷, HPLC级; 二恶烷; 四氢呋喃; 1,4-二氧六环; 1,4-二恶烷; 1,4-Diethylene Dioxide; 1,4-Dioxane solution; [1,4]Dioxane; p-Dioxane; [6]-crown-2; 1,4-Dioxane; 1,4-Dioxane, HPLC Grade; 1,4-Dioxane, anhydrous; 1,4-Dioxane, ACS; p-Dioxane; 1,4-Diethylene Dioxide; Diethylene Ether; 1,4-Dioxacyclohexane; Dioxanne; Tetrahydro-1,4-Dioxin; p-DIOXANE; 1,4-DIOXANE, HISTOLOGICAL GRADE; 1,4-DIOXANE, ACS GRADE; 1,4-DIOXANE, ANHYDROSOLV GRADE; 1,4-DIOXANE, HPLC/SPECTRO GRADE; Diethylene oxide; Dioxane; 1,4-Dioxane; 1,4-Dioxane, dry

登记号

• CAS号: 123-91-1
• EC号: 204-661-8; 200-659-6; 232-148-9
• MDL号: MFCD00006571
• Beilstein号: 102551
• 默克索引号: 143300
• PubChem SID: 24866610; 24887073; 24882459; 24866605; 24849481; 24879218; 24878405; 46505597; 160966453; 24871907; 24859963; 24862164; 24867757; 24882090; 24885344; 24861676; 24878007; 24866612; 24882453; 24882077; 24873024; 24857850; 24882457; 24861588; 24882455; 24893598
• PubChem CID: 31275
• CHEBI ID: 47032
• CHEMBL: 453716
• Chemspider ID: 29015
• DrugBank ID: DB03316
• KEGG ID: C14440
• 美国药典/FDA物质标识码: J8A3S10O7S
• 维基百科标题: 1,4-Dioxane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.09395102
• LogD (pH = 7.4): -0.09395102
• Log P: -0.09395102
• 摩尔折射率: 22.087 cm^3
• 极化性: 8.785985 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.23
• LOG S: 0.51
• 溶解度: 2.83e+02 g/l

分子性质

理化性质

• 溶解度: Miscible in water
• 外观: APHA: ≤20; Liquid
• 熔点: 10-12 °C; 10-12 °C(lit.); 11.8°C; 11.8°C; 12 °C; 12°C
• 沸点: 100 - 102.5 °C; 100-102 °C; 100-102 °C(lit.); 100-102°C; 101°C/760mm; 101.1°C
• 闪点: 10 °C; 11 °C (DIN 51755); 11 °C; 12 °C; 12 °F; 12°C; 12 °C; 12°C(54°F); 185 °F; 20 °C; 21 °C; 50 °F; 51.8 °F; 53.6 °F; 68 °F; 69.8 °F; 70 °F; 85 °C
• 自燃点: 180 °C (356 °F); 356 °F
• 密度: 1.033 g/mL; 1.034; 1.034 g/cm^3 at 20 °C; 1.034 g/mL at 25 °C(lit.); 1.500 g/mL at 25 °C
• 折射率: 1.4220; n20/D 1.4210-1.4240; n20/D 1.422; n20/D 1.422(lit.)
• 蒸汽压: 27 mmHg ( 20 °C); 40 mmHg ( 25 °C); 41 hPa at 20 °C
• 蒸汽密度: 3 (vs air); 3.03 (air = 1)
• 紫外吸收波长: λ: 215 nm Amax: 1.00; λ: 220 nm Amax: ≤0.70; λ: 225 nm Amax: 0.5; λ: 225 nm Amax: 1.00; λ: 235 nm Amax: ≤0.50; λ: 235 nm Amax: 0.50; λ: 240 nm Amax: 0.3; λ: 250 nm Amax: ≤0.20; λ: 250 nm Amax: 0.2; λ: 250 nm Amax: 0.20; λ: 260 nm Amax: 0.12; λ: 270 nm Amax: ≤0.10; λ: 270 nm Amax: 0.05; λ: 275 nm Amax: 0.05; λ: 290 nm Amax: 0.03; λ: 295-400 nm Amax: ≤0.01; λ: 295-400 nm Amax: 0.01; λ: 310 nm Amax: 0.003
• 标准摩尔燃烧焓 (ΔcH^o298): -2363 kJ/mol
• 标准摩尔生成焓 (ΔfH^o298): -354 kJ/mol
• 标准摩尔熵 (S^o298): 196.6 J·K^-1·mol^-1
• 转变温度: freezing point ≥11.0; solidification point ≤11 °C
• 透光率: 220 nm, ≥20%; 270 nm, ≥80%; 300 nm, ≥98%

安全信息

• 保存条件: Room Temperature (15-30°C), Store Under Nitrogen, Protect from light
• 保存注意事项: Highly Flammable/Irritant/Carcinogenic; Hygroscopic
• RTECS编号: JG8225000
• 欧盟危险性物质标志: Carc3; 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1114; 1165; 1230; 1888; 1993; UN1165
• 德国WGK号: 1; 2; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; 3; II
• 澳大利亚Hazchem: 2YE
• 危险公开号: 11-19-36/37-40-66; 11-23/24/25-39/23/24/25; 22-38-40-48/20/22; 45-46-10-19-36/37/38-48/23/24/25-65; 45-46-11-19-36/37/38-48/23/24/25.1-65-66; 45-46-11-19-36/37/38-48/23/24/25-65; 45-46-11-36/38-48/23/24/25.1-65; R:11-19-36/37-40-53-66; R11, R19, R36/37,; R40, R66
• 安全公开号: 23-24/25; 2-9-16-36/37-46; 36/37; 53.1-26-36/37-45-62; 53-16-26-45-62; 53-26-45-62; 7-16-36/37-45; 9-16-36/37-46; S:9-16-29-36/37-46; S2, S9, S16,; S36/37, S46
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 127
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08
• GHS警示词: Danger
• NFPA704:
  

  3

  2

  1
• 爆炸极限: 22 %
• GHS危险声明: H225-H301-H311-H331-H370; H225-H304-H315-H319-H335-H340-H350-H372; H225-H319-H335-H351; H225-H351-H319-H335
• GHS警示性声明: P201-P210-P261-P301 + P310-P305 + P351 + P338-P308 + P313; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P260-P280-P301 + P310-P311; P210-P261-P281-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1114 3/PG 2; UN 1165 3/PG 2; UN 1230 3/PG 2; UN 1888 6.1/PG 3; UN 1993 3/PG 2
• 欧盟补充危害声明: May form explosive peroxides.; May form explosive peroxides., Repeated exposure may cause skin dryness or cracking.

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.8% (GC); ≥99.9% (GC); 99% min; 99.8%; 99.9%; 99+%; 99+%, stab. with ca 5-10ppm BHT
• 浓度: 0.1 mM in D2O ("100%", 99.96 atom % D); 1 mM in D2O ("100", 99.96 atom % D); 10 mM in D2O ("100%", 99.96 atom % D); 2000 μg/mL in methanol; 40% in benzene-d6 (99.6 atom % D); 5 mM in benzene-d6 (99.6 atom % D); 5 mM in chloroform-d (99.8 atom % D); 5 mM in D2O (99.9 atom % D); 5 mM in DMSO-d6 (99.9 atom % D)
• 级别: absolute; ACS; ACS reagent; analytical standard; anhydrous; CHROMASOLV® Plus; for HPLC; for luminescence; for titration in non-aqueous medium; for UV-spectroscopy; histological grade; HPLC; HPLC grade; JIS special grade; NMR reference standard; puriss.; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; spectrophotometric grade
• 主要成分: chromium(III) acetylacetonate, 5 mg/mL
• 包装: ampule of 1 mL; ampule of 1000 mg; packaged under Argon in resealable ChemSeal? bottles; pkg of 5 × 1 mL
• 适用性: in accordance for luminescence
• 蒸发残渣: <0.0003%; <0.0005%; <0.002%; ≤0.001%; ≤0.005%
• 杂质: <0.003% water; <0.005% water(100 mL pkg); <0.050% water; ≤0.001% free acid (as CH3COOH); ≤0.001% free alkali (as NH3); ≤0.001% non-volatile matter; ≤0.0016 meq/g Titr. acid; ≤0.005% acetaldehyde; ≤0.005% free acid (as CH3COOH); ≤0.005% Peroxide (as H2O2); ≤0.005% Peroxide as (H2O2); ≤0.005% peroxides (as H2O2; ≤0.005% peroxides (as H2O2); ≤0.005% water; ≤0.005% water (Karl Fischer); ≤0.01% acetaldehyde (CH3CHO); ≤0.01% Carbonyl (as HCHO); ≤0.01% carbonyl compounds (as HCHO); ≤0.01% formaldehyde (HCHO); ≤0.01% ketone (as CH3COCH3); ≤0.05% water; ≤0.05% water (Karl Fischer); ≤0.1% water
• 痕量阳离子: Al: ≤0.5 mg/kg; B: ≤0.02 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 其他组分: ~1.5 mg/L 2,6-di-tert.-butyl-4-methylphenol as stabilizer (Europe only); ~25 mg/L 2,6-di-tert.-butyl-4-methylphenol as stabilizer
• 有效期: (limited shelf life, expiry date on the label)
• 提纯方法: glass distillation
• 品质说明: dried; over molecular sieve (H2O ≤0.01%)
• NMR tube O.D. × L: 10 mm × 8 in.; 3 mm × 8 in.; 5 mm × 7 in.; 5 mm × 8 in.; 6.5 mm × 8 in.
• λ: 1 cm path, H2O reference; H2O reference
• 外径 × 长度: 3 mm × 8 in.
• NMR tube wall thickness: 0.24 mm , ultra-thin wall
• 核磁管外径: 5 mm
• Empirical Formula (Hill Notation): C4H8O2

详细说明

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Drug information: experimental

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