2-(4-chloro-2-methylphenoxy)acetic acid

• ChemBase编号: 108716
• 分子式: C9H9ClO3
• 平均质量: 200.61896
• 单一同位素质量: 200.02402183
• SMILES: Cc1cc(Cl)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: WHKUVVPPKQRRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)acetic acid
• IUPAC传统名: zelan
• 别名: 4-氯-邻甲苯氧基乙酸; 2-甲基-4-氯苯氧乙酸; 2-甲基-4-氯苯氧乙酸; (4-氯-2-甲基苯氧基)乙酸 溶液; MCPA 溶液; 2-(4-Chloro-2-methylphenoxy)acetic Acid; (4-Chloro-o-toloxy)acetic Acid; [(4-Chloro-o-tolyl)oxy]acetic acid; (2-Methyl-4-chlorophenoxy)acetic Acid; Agritox; Agritox 50; Agroxon; Agroxone; Dicopur M; Emcepan; Mecaphar; Mephanac; Metaxon; Methoxone; NSC 2351; Netazol; (4-Chloro-2-methylphenoxy)acetic Acid; 2-METHYL-4-CHLOROPHENOXYACETIC ACID; 4-Chloro-o-tolyloxyacetic acid; MCPA; MCPA; 4-Chloro-o-tolyloxyacetic acid; 4-Chloro-2-methylphenoxyacetic acid; 4-Chloro-2-methylphenoxyacetic acid; MCPA; (4-Chloro-2-methylphenoxy)acetic acid solution; MCPA solution

登记号

• CAS号: 94-74-6
• EC号: 202-360-6; 200-835-2
• MDL号: MFCD00004306
• Beilstein号: 2051752
• PubChem SID: 162095516; 24899219; 24869498; 24868579; 24855166
• PubChem CID: 7204
• CHEBI ID: 50099
• CHEMBL: 394657
• Chemspider ID: 6935
• KEGG ID: C18528
• 维基百科标题: MCPA

理论计算性质

• Acid pKa: 3.3635836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28866905
• LogD (pH = 7.4): -1.0008119
• Log P: 2.4110239
• 摩尔折射率: 48.4518 cm^3
• 极化性: 18.899513 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Virtually insoluble,; amine salt: 866 g/L; ester: 5 mg/L in water
• 外观: white to light brown solid
• 熔点: 113°C; 114-118 °C (387-391 K); 114-118 °C(lit.)
• 闪点: 2 °C; 35.6 °F
• 密度: 1.18-1.21 g/cm^3

安全信息

• RTECS编号: AG1575000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36; 22-38-41-50/53; R:22-38-41
• 安全公开号: 16-36/37; 26-37-39-60-61; S:26-37-39
• GHS危险品标识: GHS02; GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332; H302-H315-H318-H410
• GHS警示性声明: P210-P280-P305 + P351 + P338; P273-P280-P305 + P351 + P338-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (T)
• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard; PESTANAL®, analytical standard; technical
• 包装: ampule of 1000 mg
• 线性分子式: ClC6H3(CH3)OCH2CO2H
• Empirical Formula (Hill Notation): C9H9ClO3

详细说明

MP Biomedicals - 05208446

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 25190

包装
100 g in poly bottle

Sigma Aldrich - 45555

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45873

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - PS40

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.

Toronto Research Chemicals - C369470

Herbicide.

参考文献

• Elliott, B., et al.: Mutagenesis, 20, 3 (2005)
• Pfleeger, T., et al.; Environmental Toxicology and Chemistry 30, 455 (2010)