3-methylphenol

• ChemBase编号: 1549
• 分子式: C7H8O
• 平均质量: 108.13782
• 单一同位素质量: 108.05751488
• SMILES: Cc1cccc(O)c1
• Canonical SMILES: Cc1cccc(c1)O
• InChI: InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
• InChIKey: RLSSMJSEOOYNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylphenol
• IUPAC传统名: M-cresol
• 别名: 间甲基苯酚; 间甲酚; 3-甲酚; 3-甲酚; 间甲酚; m-CRESOL, REAGENT GRADE; 3-Methylphenol; 3-Methylphenol; 3-Hydroxytoluene; m-Cresol; 3-Methylphenol; m-Cresol; M-Cresol

登记号

• CAS号: 108-39-4
• EC号: 203-577-9; 203-39-4
• MDL号: MFCD00002302
• Beilstein号: 506719
• 默克索引号: 142579
• PubChem SID: 24884169; 46508491; 160965006; 24893076; 24867826; 24901764
• PubChem CID: 342
• CHEMBL: 298312
• Chemspider ID: 21105871
• DrugBank ID: DB01776
• FEMA编号: 3530
• 美国药典/FDA物质标识码: GGO4Y809LO
• 维基百科标题: M-Cresol
• 欧洲委员会编号: 617
• Flavis Number: 4.026

理论计算性质

JChem

• Acid pKa: 10.134322
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.1830919
• LogD (pH = 7.4): 2.1823065
• Log P: 2.183102
• 摩尔折射率: 33.0801 cm^3
• 极化性: 12.704619 Å^3
• 极化表面积: 20.23 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: 1.93
• LOG S: -0.63
• 溶解度: 2.51e+01 g/l

分子性质

理化性质

• 溶解度: 2.35 g/100 ml at 20 °C; 5.8 g/100 ml at 100 °C in water; 22.7 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; fully miscible in diethyl ether; fully miscible in ethanol; Soluble in water, alcohol, ether, chloroform
• 外观: colorless liquid to yellowish liquid
• 熔点: 11°C; 11.5 °C; 11.5°C; 11-12°C; 8-10 °C(lit.)
• 沸点: 202.2 °C at 1013 hPa; 202.2°C; 202.8°C; 202-204°C; 203 °C(lit.)
• 闪点: 186.8 °F; 86 °C (closed cup); 86 °C; 86°C(186°F)
• 自燃点: 1036 °F; 558 °C (1038 °F)
• 密度: 1.0336 g/cm^3 at 20 °C; 1.0336 g/ml; 1.034; 1.034 g/cm3, liquid at 20 °C; 1.034 g/mL at 25 °C(lit.)
• 折射率: 1.5398; 1.5400; n20/D 1.541; n20/D 1.541(lit.); n20/D 1.542
• 蒸汽压: .13 hPa at 20 °C; <1 mmHg ( 20 °C)
• 蒸汽密度: 3.72 (air = 1); 3.72 (vs air)
• 疏水性(logP): 1.96 [HANSCH,C ET AL. (1995)]
• 粘度: 184.23 cP at 20 °C
• 感官: medicinal; woody; ethereal

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• RTECS编号: GO6125000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2076; UN2076
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 2; II
• 澳大利亚Hazchem: 2X
• 危险公开号: 24/25-34; R:24/25-34; R20 R24 R25 R34
• 安全公开号: 36/37/39-45; S:45-36/37/39; S36 S37 S39 S45
• 欧盟危险货物分类: TC1
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 153
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• 主要危害: May cause serious burns. Very destructive of mucous membranes. Harmful if inhaled. Toxic in contact with the skin or if swallowed.
• NFPA704:
  

  2

  3

  0
• 爆炸极限: 1.06-1.35 %, 150 °F
• GHS危险声明: H301-H311-H314; H301-H311-H314-H318-H227
• GHS警示性声明: P280-P301 + P310-P305 + P351 + P338-P310; P280-P303+P361+P353-P305+P351+P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2076 6.1/PG 2

产品相关信息

• 纯度: ≥97.0%; ≥98%; ≥98.0% (GC); ≥99.7% (GC); 97%; 99%
• 级别: analytical standard; Halal; Kosher; NI; purum; REAGENT; reagent grade; SAJ first grade
• 包装: ampule of 1000 mg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3C6H4OH

详细说明

MP Biomedicals - 02150719

Purity: 97%
1 ml = approx. 1.03 g
Pale yellow liquid
Note: Many dealers offer commercial m-cresol with purity only 95% at higher prices than our 97% material.

MP Biomedicals - 05211113

MP Biomedicals Rare Chemical collection

DrugBank - DB01776

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - W353000

包装
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - C85727

包装
1, 2 kg in glass bottle
5, 100, 250 g in glass bottle

Sigma Aldrich - C85735

包装
25, 500 g in glass bottle