2-methylphenol

• ChemBase编号: 103131
• 分子式: C7H8O
• 平均质量: 108.13782
• 单一同位素质量: 108.05751488
• SMILES: Cc1c(O)cccc1
• Canonical SMILES: Cc1ccccc1O
• InChI: InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
• InChIKey: QWVGKYWNOKOFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylphenol
• IUPAC系统名: 2-Methylphenol
• IUPAC传统名: o-cresol
• 别名: 2-甲酚; 邻甲酚; 邻甲酚; 2-甲酚; 邻甲基苯酚; o-Cresol; 2-Methylphenol; 2-Methylphenol; o-CRESOL; 2-Hydroxytoluene; o-Cresol; 2-Methylphenol

登记号

• CAS号: 95-48-7
• EC号: 202-423-8
• MDL号: MFCD00002226
• Beilstein号: 506917
• 默克索引号: 142579
• PubChem SID: 24901727; 24893075; 162090620; 24872972; 24893074; 24867813
• PubChem CID: 335
• CHEBI ID: 28054
• CHEMBL: 46931
• Chemspider ID: 13835772
• FEMA编号: 3480
• Gmelin ID: 101619
• KEGG ID: C01542
• 医学主题词(MeSH): 2-Cresol
• 美国药典/FDA物质标识码: YW84DH5I7U
• 维基百科标题: O-Cresol
• 欧洲委员会编号: 618
• Flavis Number: 4.027

理论计算性质

• Acid pKa: 10.374498
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.1830962
• LogD (pH = 7.4): 2.1826441
• Log P: 2.183102
• 摩尔折射率: 33.0801 cm^3
• 极化性: 12.70544 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

分子性质

理化性质

• 溶解度: 31 g dm^-3 (at 40 °C) in water; Miscible (at 30 °C) in diethyl ether; Miscible (at 30 °C) in ethanol
• 外观: Colorless crystals; white to brown
• 熔点: 29-31 °C; 29-31 °C(lit.); 30.85°C (304K); 30-34°C; 31 °C; 31°C
• 沸点: 190.85°C (464K); 190-192°C; 191 °C at 1013 hPa; 191 °C(lit.); 191°C
• 闪点: 177.8 °F; 81 °C (closed cup and DIN 51758); 81 °C; 81°C(177°F)
• 自燃点: 1110 °F; 555 °C; 598.9 °C
• 密度: 1.0465 g cm^-3; 1.0465 g/cm^3 at 20 °C; 1.0465 g/ml; 1.048; 1.048 g/mL at 25 °C
• 折射率: 1.5353; n20/D 1.541-1.550
• 蒸汽压: .24 hPa at 20 °C; 0.3 mmHg ( 20 °C); 1 mmHg ( 38.2 °C); 40 Pa (at 20 °C)
• 蒸汽密度: 3.7 (air = 1); 3.72 (vs air)
• 分配系数: 1.962
• pKa: 10.316
• pKb: 3.681
• 粘度: 35.06 cP (at 45 °C)
• 热容: 154.56 J K^-1 mol^-1
• 标准摩尔燃烧焓 (ΔcH^o298): -3.6936 MJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -204.3 kJ mol^-1
• 标准摩尔熵 (S^o298): 165.44 J K^-1 mol^-1
• 转变温度: solidification point ≥30 °C
• 感官: musty; medicinal

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: GO6300000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有毒(Toxic) (T)
• 联合国危险货物编号: 2076; 2076, 3455; 3455; UN3455
• 德国WGK号: 2
• 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; R24/25, R34
• 安全公开号: 36/37/39-45; S:45-36/37/39; S1/2, S36/37/39, 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
• 欧盟危险品索引: 604-004-00-9
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• NFPA704:
  

  2

  3

  0
• 爆炸极限: 1.47 %, 148 °F
• GHS危险声明: H301-H311-H314; H301-H311-H314-H318
• 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3455 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: >98%; ≥97.0%; ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.5% (GC); ≥99.7% (GC); 95+%; 98%; 98+%
• 级别: analytical standard; analytical standard, for environmental analysis; Kosher; NI; puriss.; puriss. p.a.; purum; reagent grade; ReagentPlus®; SAJ first grade
• 包装: ampule of 1000 mg
• 杂质: ≤0.05% non-volatile matter; ≤0.2% water (Karl Fischer)
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3C6H4OH

详细说明

MP Biomedicals - 02150720

Purity: >98%
This material is a semi-solid due to its low m.p. (30-32°C).

MP Biomedicals - 05207935

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W348007

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

Sigma Aldrich - C85719

包装
1 kg in glass bottle

Sigma Aldrich - 61000

Physical form
硬块

Sigma Aldrich - C85700

包装
1 kg in Sure/Seal™
100, 500 g in Sure/Seal™
5 g in glass bottle
5g 玻璃瓶包装；100g、500g、1kg Sure/Seal® 瓶包装
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC
Pure-Pac 注册商标 Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C85700.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C85700.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.