4-methyl-3-nitrophenol

• ChemBase编号: 68650
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: c1(cc(c(cc1)C)[N+](=O)[O-])O
• Canonical SMILES: Oc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3
• InChIKey: BQEXDUKMTVYBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-nitrophenol
• IUPAC传统名: 3-nitro-P-cresol
• 别名: 4-甲基-3-硝基酚; 3-硝基对甲基苯酚; 4-甲基-3-硝基苯酚; 4-Methyl-3-nitrophenol; 4-Hydroxy-2-nitrotoluene 97%; 4-Methyl-3-nitrophenol; 3-Nitro-4-methylphenol; 3-Nitro-4-methylphenol; 4-Hydroxy-2-nitrotoluene; 4-Methyl-5-nitrophenol; NSC 41205; 3-Nitro-p-cresol; 4-Methyl-3-nitrophenol

登记号

• CAS号: 2042-14-0
• EC号: 218-044-6
• MDL号: MFCD00007244
• PubChem SID: 162034380; 24848433
• PubChem CID: 16271

理论计算性质

• Acid pKa: 8.450211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1226027
• LogD (pH = 7.4): 2.0862913
• Log P: 2.123086
• 摩尔折射率: 39.4006 cm^3
• 极化性: 14.610109 Å^3
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: Pale Yellow Crystalline Solid; Powder
• 熔点: 66-68°C; 77-81°C; 78-81 °C(lit.)
• 疏水性(logP): 2.273

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2446; UN2446
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 20/21/22-36/37/38; 36/37/38
• 安全公开号: 26-36/37; 36
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H311-H302-H332-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2446 6.1/PG 3

产品相关信息

• 纯度: 95%; 95+%; 98%
• 线性分子式: CH3C6H3(NO2)OH

详细说明

Sigma Aldrich - 139815

包装
25 g in glass bottle
Application
Reactant for:
• Protein micro- and nanopatterning1
• Preparation of biologically and pharmacologically active molecules2,3
• Selective tetrahydropyranylation under non-acidic Mitsunobu conditions4