基本情報
- 標準SMILES
ClC(Cl)(Cl)Br- InChIKey
XNNQFQFUQLJSQT-UHFFFAOYSA-N- 分子式
- CBrCl3
- 平均分子量
- 198.27 g/mol
- 単同位体質量
- 195.8249
名称と識別子
- 優先名称
- Bromotrichloromethane
- IUPAC
- bromo(trichloro)methane
- 英語名
- Bromotrichloro methane
- 分子式
- CBrCl3
- 分子量
- 198.2737
名称と別名
名称をさらに表示
データベース識別子
- CAS
75-62-7- PubChem CID
- 6383
- DTXSID
DTXSID7023930- ChEMBL
CHEMBL160802- UNII
- IKJ30QXM63
- EC Number
- 200-886-0
- Nikkaji
- J48.655H
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 0
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 28
実験および物理化学的性質
Density
2.012 @ 25 °C
2.012 @25 °C
Solubility
INSOL IN WATER; SOL IN ALL PROP IN ALCOHOL & ETHER
MISCIBLE WITH MANY ORG LIQUIDS
Very soluble in ether and ethanol
Boiling Point
105 °C
104.2 °C @760 [mm Hg]
Vapor Pressure
39.0 [mmHg]
39 mm Hg at 25 °C
39 [mm Hg] @25 °C
Refractive Index
MAX ABSORPTION (ISOOCTANE): 240 NM (LOG E= 2.3); INDEX OF REFRACTION: 1.5065 @ 20 °C/D
Index of refraction = 1.5065 @ 20 °C/D
物理化学的性質
- 融点
- -5.7 °C · -5.7 °C
- 沸点
- 105 °C · 105 °C
- 比重(密度)
- 2.012 g/cm3 · 2.012 g/cm3(Temp: 25 °C)
安全と法規制
GHS分類
GHS Classification
Warning
H302 (79.5%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (22.6%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (20.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (22.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 190 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Methane, bromotrichloro-
Status: Active Update: 24-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20283
Bromotrichloromethane: Does not have an individual approval but may be used under an appropriate group standard
安全と保護具
Disposal Methods
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.
Protective Action Criteria (PAC)
0.71 [mg/m3]
7.9 [mg/m3]
47 [mg/m3]
毒性情報
Interactions
HEPATOCYTES FROM LIVERS OF RATS FED A SEMISYNTHETIC VITAMIN E-SUPPLEMENTED DIET WERE SLIGHTLY MORE PROTECTED FROM PEROXIDATION AND CELLULAR DAMAGE INDUCED BY BROMOTRICHLOROMETHANE TREATMENT THAN WERE HEPATOCYTES FROM RATS FED A VITAMIN E-DEFICIENT DIET.
WHEN INCUBATED FOR 15 MIN IN AIR WITH RAT LIVER MICROSOMES FROM PHENOBARBITAL-TREATED RATS, A NADPH-GENERATING SYSTEM, AND GSH (5 MILLIMOLAR), BROMOTRICHLOROMETHANE WAS CONVERTED TO DIGLUTATHIONYL DITHIOCARBONATE.
WHEN ISOLATED RAT HEPATOCYTES WERE INCUBATED WITH 2 MILLIMOLAR BROMOTRICHLOROMETHANE, INCR IN THE NUMBER OF CELLS TAKING UP TRYPAN BLUE, RELEASING LACTATE DEHYDROGENASE OR FORMING MALONDIALDEHYDE WAS OFFSET BY ADDING 1X10-4 MOLAR 2-HYDROXYESTRADIOL OR (+)-CYANIDANOL-3.
PROTECTIVE EFFECTS OF CADMIUM ACETATE IN TRICHLOROBROMOMETHANE POISONING.
For more Interactions (Complete) data for BROMOTRICHLOROMETHANE (6 total), please visit the HSDB record page.
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 567(SRC), determined from an estimated log Kow(2,SRC) and a regression-derived equation(3), indicates that bromotrichloromethane is expected to have low mobility in soil(SRC). Volatilization of bromotrichloromethane from moist soil surfaces is expected (SRC) given an estimated Henry's Law constant of 3.7X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(4). The potential for volatilization of bromotrichloromethane from dry soil surfaces may exist(SRC) based on a measured vapor pressure of 39 mm Hg(5). Based upon the highly halogenated structure of bromotrichloromethane, biodegradation in soil is expected to be slow(6,SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 567(SRC), determined from an estimated log Kow of 2.5(2,SRC) and a regression-derived equation(3), indicates that bromotrichloromethane is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 3.7X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 3.7 hrs and 6.6 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 49(SRC), from an estimated log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is moderate. Based upon the highly halogenated structure of bromotrichloromethane, biodegradation in water is expected to be slow(7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), bromotrichloromethane, which has a measured vapor pressure of 39 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Based on bromotrichloromethane's structural similarity to bromotrifluoromethane, it is expected to slowly degrade in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for bromotrichloromethane's reaction in air is estimated to be greater than 44 years(3), based on bromotrifluoromethane's rate constant of <5.0X10-16 cu cm/molecule-sec at 25 °C(3). Photolysis may occur based on bromotrichloromethane's structural similarity to other halogenated methane compounds but not at an environmentally important rate(4).
Soil Adsorption/Mobility
The Koc of bromotrichloromethane is estimated as approximately 567(SRC), using an estimated log Kow of 2.5(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that bromotrichloromethane is expected to have low mobility in soil(SRC).
Environmental Bioconcentration
An estimated BCF value of 49 was calculated for bromotrichloromethane(SRC), using an estimated log Kow of 2.5(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms is moderate(SRC).
法規制情報
Regulatory Information
Chemical: Methane, bromotrichloro-
Status: Active Update: 24-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20283
Bromotrichloromethane: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- 注意喚起語
- 警告
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302
化学と産業
薬理情報
Metabolism/Metabolites
AFTER ORAL ADMIN OF BROMOTRICHLOROMETHANE TO RATS, FORMATION OF RADICAL CBRCL2 AND CCL3 BY LIVER METABOLISM MAY OCCUR.
UTILIZING THE SPIN-TRAPPING AGENT PHENYL-TERT-BUTYL NITRONE, A FREE RADICAL, CCL3, WAS DETECTED WHICH IS PRODUCED FROM CARBON TETRACHLORIDE OR BROMOTRICHLOROMETHANE DURING ENZYMIC OXIDATION OF NADPH BY RAT LIVER MICROSOMES.
THE FREE CHLOROFORM RADICAL, BISALLYL RADICAL, & BROMODICHLOROMETHANE RADICAL WERE DETECTED IN RAT LIVERS POISONED WITH BROMOTRICHLOROMETHANE.
用途と製造
Uses
Used in organic synthesis and as a flame retardant; [HSDB]
ORGANIC SYNTHESIS
FLAME RETARDANT
Addition /to isoprene/ is induced using bromotrichloromethane in a 3:1 mol ratio to isoprene by x-irradiation at 60 Gy/min. The main reaction yields a mixture of ca 75% 1,4 and 25% 4,1 addition product
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