2-methoxybenzene-1-thiol

• ChemBase编号: 7804
• 分子式: C7H8OS
• 平均质量: 140.20282
• 单一同位素质量: 140.02958588
• SMILES: COc1c(cccc1)S
• Canonical SMILES: COc1ccccc1S
• InChI: InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
• InChIKey: DSCJETUEDFKYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxybenzene-1-thiol
• IUPAC传统名: thioguaiacol
• 别名: 2-甲氧基硫代苯酚; 2-甲氧基硫代苯酚; 硫代愈疮木酚; 邻甲氧基苯硫酚; 2-甲氧基苯硫酚; 2-Mercaptoanisole; 2-Methoxybenzenethiol; 2-Methoxyphenyl mercaptan; 2-Methoxythiophenol 98%; 2-Methoxybenzenethiol; Thioguaiacol; 2-Methoxythiophenol; o-METHOXYTHIOPHENOL; 2-methoxybenzene-1-thiol

登记号

• CAS号: 7217-59-6
• EC号: 230-605-7
• MDL号: MFCD00004834
• Beilstein号: 2042178
• PubChem SID: 24883966; 160971111; 24851089
• PubChem CID: 23642
• FEMA编号: 4159
• Flavis Number: 12.139

理论计算性质

• Acid pKa: 6.1143456
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8182387
• LogD (pH = 7.4): 0.83759457
• Log P: 1.9087818
• 摩尔折射率: 40.531 cm^3
• 极化性: 15.894836 Å^3
• 极化表面积: 9.23 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: alcohol: soluble; H2O: insoluble
• 熔点: 161 - 163°C
• 沸点: 225-228°C; 225-228°C; 99 °C/8 mmHg(lit.); 99°C/8mm
• 闪点: 204.8 °F; 85°C(185°F); 95°C; 96 °C
• 密度: 1.152; 1.152 g/mL at 25 °C(lit.)
• 折射率: 1.591; 1.5910; 1.5918; n20/D 1.591; n20/D 1.591(lit.)
• 疏水性(logP): 2.539
• 感官: caramel; smoky; coffee

安全信息

• 保存注意事项: Air Sensitive; Harmful/Irritant/Stench/Air Sensitive/Store under Argon; IRRITANT, STENCH
• RTECS编号: DC1790000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R:22
• 安全公开号: 23-26-36/37; 26-36/37; S:36/37/39
• TSCA收录: true; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H302-H315-H319-H335-H227
• GHS警示性声明: P261-P280H-P305+P351+P338; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥95.0% (GC); ≥97%; 95%; 97%
• 级别: FG; Halal; purum
• 线性分子式: CH3OC6H4SH

详细说明

MP Biomedicals - 05207633

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 184055

包装
2, 10 g in glass bottle

Sigma Aldrich - W415901

包装
1 kg in glass bottle
1 sample in glass bottle
25, 100, 500 g in glass bottle