6-氯间甲酚 OR 3-甲基-6-氯苯酚

2-Chloro-5-methylphenol

HCID 12008CAS 54548-50-4

基本信息

标准SMILES
Cc1ccc(Cl)c(O)c1
InChIKey
SMFHPCZZAAMJJO-UHFFFAOYSA-N
分子式
C7H7ClO
平均分子量
142.58 g/mol
单同位素质量
142.01854252

名称与标识

首选名称
2-Chloro-5-methylphenol
IUPAC
2-chloro-5-methylphenol
中文名
6-氯间甲酚 OR 3-甲基-6-氯苯酚
英文名
2-Chloro-5-methylphenol
分子式
C7H7ClO
分子量
142.58

名称与别名

2-CHLORO-5-METHYLPHENOL615-74-76-Chloro-m-cresolPhenol, 2-chloro-5-methyl-3-Methyl-6-chlorophenol4-Chloro-3-hydroxytoluenem-Cresol, 6-chloro-5-Methyl-2-chlorophenol6-Chloro-3-methylphenolDTXSID10465582-chloro-5-methyl phenolBRN 2041487
展开更多名称
6-氯间甲酚6-氯-3-甲酚2-氯-5-甲酚2-氯-5-甲基苯酸2-氯-5-甲基苯酚6-氯-3-甲基苯酚3-甲基-6-氯苯酚4-氯-3-羟基甲苯2-氯-5-甲酚 危险品2-氯-5-甲基苯酚,99%2-Chloro-5-methylphenol,99%oro-5-methyL6-Chloro-3-Cresol2-Chloro-5-cresol6-chloro-m-kresol6-CHLORO-META-CRESOL6-Chloro-m-cresol >6-Chloro-3-methylphenol
16Z94994Z4DTXCID9026558RefChem:469406210-444-9MFCD000021752-chloro-5-methyl-phenolNCGC00166212-01CAS-615-74-7

数据库标识

CAS
54548-50-4、615-74-7
PubChem CID
12008
DTXSID
DTXSID1046558
ChEMBL
CHEMBL3186024
UNII
16Z94994Z4
EC Number
210-444-9
Nikkaji
J95.420I

性质

结构计算性质

XLogP
2.4
极性表面积
20.2 Ų
氢键供体
1
氢键受体
1
可旋转键
0
重原子
9

实验与物化性质

Chemical ClassesOther Classes -> Chlorophenols
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogPlog Kow = 2.90
Density1.215 g/cu cm
Color/FormPrisms from petroleum ether
Solubility · 2 条

Very soluble in ethanol

Greater than 1.00 mg/l in water

物理化学性质

熔点
46 · 46-48 °C(lit.)
沸点
196 °C · 196 °C(lit.)
密度
1.215 g/mL · 1.215 g/mL at 25 °C(lit.)
折射率
1.52 · 1.5200 (estimate)
闪点
178 °F · 178 °F
溶解度
Slightly Soluble (1.2 g/L) (25°C).

化学性质

结晶。熔点46℃,沸点196℃,相对密度1.2150(15/4℃),闪点81℃。不溶于水,溶于乙醇、乙醚。

安全与法规

GHS分类

GHS Classification · 4 条

Danger

H302 (51.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Regulatory Information · 2 条

Chemical: Phenol, 2-chloro-5-methyl-

2-Chloro-5-methylphenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [MSDSonline] See CHLOROPHENOLS.
Clean Water Act RequirementsToxic pollutant designated pursuant to section 307(a)(1) of the Federal Water Pollution Control Act and is subject to effluent limitations. Chlorinated phenols (includes trichlorophenols and chlorinated cresols)/
Hazard Classes and CategoriesAcute Tox. 4 (51.2%)

安全与防护

Disposal Methods · 1 条

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

毒理信息

Ecotoxicity ValuesLD50 Quail oral 562 mg/kg
Environmental Fate · 3 条

TERRESTRIAL FATE: According to a classification scheme(1), the measured Koc values of structurally similar compounds, 490 for 3-methyl-4-chlorophenol(2) and 124 to 645 for 4-chloro-2-methylphenol(3), indicate that 3-methyl-6-chlorophenol is expected to have moderate mobility in soil(SRC). Volatilization of 3-methyl-6-chlorophenol from moist soil surfaces is expected to be a slow environmental fate process(SRC) given an estimated Henry's Law constant of 4.6X10-7 atm-cu m/mole(SRC), using a fragment constant estimation method(4). 3-Methyl-6-chlorophenol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 4.1X10-2 mm Hg(SRC), determined from a fragment constant method(5). The half-life of 3-methyl-6-chlorophenol was 2.1 days in basic sandy silt loam and 12.5 days in acidic sandy loam(6), suggesting that biodegradation may be an important environmental fate process in soil.

AQUATIC FATE: According to a classification scheme(1), the measured Koc values of structurally similar compounds, 490 for 3-methyl-4-chlorophenol(2) and 124 to 645 for 4-chloro-2-methylphenol(3), indicate that 3-methyl-6-chlorophenol is expected to adsorb very little to suspended solids and sediment(SRC). Slow volatilization from water surfaces is expected(4) based upon an estimated Henry's Law constant of 4.6X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(5). Using this Henry's Law constant and an estimation method(4), volatilization half-lives for a model river and model lake are 96 days and 700 days, respectively(SRC). According to a classification scheme(6), BCF values ranging from 1.2-4.7(7) suggest the potential for bioconcentration in aquatic organisms is low(SRC). Chlorinated phenols will undergo photolysis in aqueous solutions as a result of ultraviolet irradiation, and that photodegradation leads to the substitution of hydroxyl groups in place of the chlorine atoms with subsequent polymer formation(8). 3-Methyl-6-chlorophenol, at an initial concentration of 12.0 mg/l, was not biodegraded in a repetative die-away single addition closed bottle test with an activated sludge concentration of 30 mg/l after 28 days(9).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3-methyl-6-chlorophenol, which has an estimated vapor pressure of 4.1X10-2 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 3-methyl-6-chlorophenol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 15 hours(SRC), calculated from its estimated rate constant of 2.6X10-11 cu cm/molecule-sec at 25 °C that was derived using a structure estimation method(3). The UV absorption spectrum of the structurally similar compounds 3-methyl-4-chlorophenol and 4-chloro-2-methylphenol both exhibit absorption above 290 nm(4,5). Based on these compounds, 3-methyl-6-chlorophenol is expected to show absorption above 290 nm which suggests potential for direct photolysis.

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Soil Adsorption/Mobility · 1 条

3-Methyl-4-chlorophenol and 4-chloro-2-methylphenol, which are structurally related to 3-methyl-6-chlorophenol, have measured Koc values of 490(1) and 124-645(2), respectively. According to a classification scheme(3), these Koc values generally suggest that 3-methyl-6-chlorophenol is expected to have moderate mobility in soil(SRC).

Artificial Pollution Sources · 1 条

Although production and use data for 3-methyl-6-chlorophenol have not been found, it is expected that this chemical will be generated as an impurity during the production of 3-methyl-4-chlorophenol since 3-methyl-4-chlorophenol is produced by the chlorination of m-cresol(1). In addition, 3-methyl-6-chlorophenol is formed in chlorinated waters from the reaction of hypochlorite with phenolic impurities(2). The inadvertent production of 3-methyl-6-chlorophenol through these pathways may result in its release to the environment through various waste streams.

Environmental Biodegradation · 1 条

AEROBIC: No carbon dioxide was produced after 28 days in a carbon dioxide determination biodegradability screening test with an initial 3-methyl-6-chlorophenol concentration of 16.6-17.2 mg/l(1). 3-Methyl-6-chlorophenol, present at 100 mg/l, reached 0-11 percent of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/l and the Japanese MITI test(2). 3-Methyl-6-chlorophenol was shown to biodegrade to 29, 98, and 18 percent of its initial concentrations of 8.5 mg/l, 17.0 mg/l, and 34.0 mg/l, respectively, in modified screening tests with 15 mg/l preconditioned activated sludge(3). 3-Methyl-6-chlorophenol, at an initial concentration of 12.0 mg/l, was not biodegraded in a repetative die-away single addition closed bottle test with an activated sludge concentration of 30 mg/l after 28 days(3). The half-life of 3-methyl-6-chlorophenol was 2.1 days in basic sandy silt loam and 12.5 days in acidic sandy loam(4).

法规信息

Clean Water Act RequirementsToxic pollutant designated pursuant to section 307(a)(1) of the Federal Water Pollution Control Act and is subject to effluent limitations. Chlorinated phenols (includes trichlorophenols and chlorinated cresols)/

安全数据

wgk
3
tsca
TSCA listed
RTECS号
SK4930000
包装类别
II
危险等级
6.1
存储类别
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

毒性防护

急性毒性口服-鹌鹑 LD50: 562 毫克/公斤; 口服-野鸟 LD50: 562 毫克/公斤

包装储运 · 3 条

可燃性危险特性受热放出有毒氯化物气体

储运特性库房通风低温干燥

灭火剂二氧化碳、砂土、泡沫、干粉

化学与工业

用途与制造

General Manufacturing InformationPhenol, 2-chloro-5-methyl-: ACTIVE

应用领域

用途用于有机合成,影片防腐剂。

制备方法

生产方法由间甲酚与次氯酸钠反应而得。在搅拌下,于30-40℃将间甲酚慢慢加入9.5%-10%次氯酸钠。加完后温度维持在30-40℃,搅拌1h,在日光下放置48h,加盐酸中和至呈酸性,分出油层,用1:1体积水洗涤,油层进行减压蒸馏,得该品。

试剂价格

L00816 · 25g
2-氯-5-甲基苯酚, 99%2-Chloro-5-methylphenol, 99% — 3130元
L00816 · 100g
2-氯-5-甲基苯酚, 99%2-Chloro-5-methylphenol, 99% — 10988元

供应商50 家

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]

相关反应

70 条

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