3-methylpyridine

• ChemBase编号: 1763
• 分子式: C6H7N
• 平均质量: 93.12648
• 单一同位素质量: 93.05784923
• SMILES: Cc1cccnc1
• Canonical SMILES: Cc1cccnc1
• InChI: InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
• InChIKey: ITQTTZVARXURQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylpyridine
• IUPAC传统名: 3-methylpyridine
• 别名: 3-甲基吡啶; 3-皮考林; 3-甲基吡啶; 3-Methylpyridine; 3-Methylpyridine; 3-Picoline; NSC 18251; m-Methylpyridine; m-Picoline; β-Methylpyridine; β-Picoline; 3-Picoline

登记号

• CAS号: 108-99-6
• EC号: 203-636-9
• MDL号: MFCD00006402
• Beilstein号: 1366
• 默克索引号: 147401
• PubChem SID: 24898513; 24887350; 46507201; 160965219; 24854159
• PubChem CID: 7970

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.95581096
• LogD (pH = 7.4): 1.2624754
• Log P: 1.2689948
• 摩尔折射率: 28.9423 cm^3
• 极化性: 11.208994 Å^3
• 极化表面积: 12.89 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: 1.11
• LOG S: 0.33
• 溶解度: 1.97e+02 g/l

分子性质

理化性质

• 溶解度: 1000 mg/mL at 25 oC [KIRK-OTHMER ENCYCL CHEM TECH, 20:644 (1996)]
• 熔点: -18°C; -19 °C(lit.)
• 沸点: 143°C; 143-144°C; 144 °C(lit.)
• 闪点: 36°C(96°F); 37 °C; 98.6 °F
• 自燃点: ~1000 °F
• 密度: 0.955; 0.957 g/mL at 25 °C(lit.)
• 折射率: 1.5055; n20/D 1.504(lit.); n20/D 1.506
• 蒸汽压: 4.4 mmHg ( 20 °C)
• 蒸汽密度: 3.2 (vs air)
• 疏水性(logP): 1.20 [HANSCH,C ET AL. (1995)]

安全信息

• RTECS编号: TJ5000000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2313; UN2313
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-20/21/22-34; R:10-22-36/37
• 安全公开号: 16-26-36/37/39-45; 9-20-23-26-36/37/39-45; S:9-16-26-29-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H226-H302 + H332-H311-H314; H301-H311-H332-H314-H318-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-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 2313 3/PG 3

产品相关信息

• 纯度: ≥98.0% (T); ≥99.5%; 99%
• 级别: purum
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C6H7N

详细说明

MP Biomedicals - 05216742

MP Biomedicals Rare Chemical collection

DrugBank - DB01996

Drug information: experimental

Sigma Aldrich - 236276

包装
50 mL in glass bottle

Sigma Aldrich - P42053

包装
1 L in glass bottle
25, 500 mL in glass bottle

Toronto Research Chemicals - P437200

A useful precursor to agrochemicals and antidotes for organophosphate poisoning.

参考文献

• Qiao, L., et al.: Bioorg. Med. Chem. Lett., 19, 6122 (2009)
• Giri, A., et al.: Food Chem., 120, 621 (2009)
• Farrer, N., et al.: Chem. Res. Toxicol., 23, 413 (2009)