4-methylphenol

• ChemBase编号: 1462
• 分子式: C7H8O
• 平均质量: 108.13782
• 单一同位素质量: 108.05751488
• SMILES: Cc1ccc(O)cc1
• Canonical SMILES: Cc1ccc(cc1)O
• InChI: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
• InChIKey: IWDCLRJOBJJRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylphenol
• IUPAC传统名: P-cresol
• 别名: 4-甲酚; 对甲酚; 对甲酚; 4-甲酚; 对甲基苯酚; p-Cresol; p-Cresol; 4-Hydroxytoluene; 4-Methylphenol; P-Cresol; p-Hydroxytoluene; p-Methylphenol; 4-Methylphenol; 4-Methylphenol

登记号

• CAS号: 106-44-5
• EC号: 203-398-6
• MDL号: MFCD00002376
• Beilstein号: 1305151
• 默克索引号: 142579
• PubChem SID: 24901003; 160964921; 24866562; 46508410; 24867841; 24882029; 24893077
• PubChem CID: 2879
• CHEBI ID: 17847
• CHEMBL: 16645
• Chemspider ID: 13839082
• DrugBank ID: DB01688
• FEMA编号: 2337
• KEGG ID: C01468
• 美国药典/FDA物质标识码: 1MXY2UM8NV
• 维基百科标题: P-Cresol
• 欧洲委员会编号: 619
• Flavis Number: 4.028

理论计算性质

JChem

• Acid pKa: 10.357335
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.183096
• LogD (pH = 7.4): 2.1826255
• Log P: 2.183102
• 摩尔折射率: 33.0801 cm^3
• 极化性: 12.703926 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: 1.95
• LOG S: -0.67
• 溶解度: 2.31e+01 g/l

分子性质

理化性质

• 溶解度: 2.4 g/100 ml at 40 °C; 5.3 g/100 ml at 100 °C in water; 21.5 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; fully miscible in diethyl ether; fully miscible in ethanol
• 外观: colorless prismatic crystals
• 熔点: 31-37 °C; 32-34 °C(lit.); 32-34°C; 32-34°C; 32-35 °C; 35.5°C; ca. 35.5 °C
• 沸点: 201.8°C; 201-202°C; 202 °C(lit.); 202°C; ca. 201.9 °C at 101.32 hPa
• 闪点: 185 °F; 85 °C; 85°C; 89°C(192°F); ca. 86 °C (closed cup)
• 自燃点: 1038 °F; ca. 558.9 °C at 101.32 hPa
• 密度: 1.0178 g/cm^3 at 20 °C; 1.0178 g/ml; 1.034; 1.034 g/mL at 25 °C(lit.); 1.0347 g/ml
• 折射率: 1.5395
• 蒸汽压: .38 hPa at 34.2 °C; 1 mmHg ( 20 °C)
• 蒸汽密度: 3.72 (air = 1); 3.72 (vs air)
• 疏水性(logP): 1.94 [HANSCH,C ET AL. (1995)]
• 感官: medicinal

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate, Protect from light
• 保存注意事项: Light Sensitive; Toxic/Corrosive/Store under Argon/Hygroscopic/Light Sensitive
• RTECS编号: GO6475000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2076; 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; R34 R24 R25
• 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 be fatal if swallowed, inhaled, or absorbed through skin.
• NFPA704:
  

  1

  3

  0
• 爆炸极限: 1 %; 1.1 %, 150 °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 P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3455 6.1/PG 2
• 保存温度: 2-8°C
• Regulation Compliance: FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥99%; ≥98%; ≥98.0% (GC); ≥99.0%; ≥99.0% (GC); ≥99.7% (GC); 95+%; 99%
• 级别: analytical standard; JIS special grade; Kosher; NI; puriss. p.a.; purum
• 包装: ampule of 1000 mg
• 痕量阳离子: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3C6H4OH

详细说明

MP Biomedicals - 02150721

Purity: 99+%
Semi-solid

DrugBank - DB01688

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - W233706

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - 61035

Physical form
硬块

Sigma Aldrich - C85751

包装
2 kg in glass bottle
5, 100, 500 g in glass bottle