디클로로벤조트리플로라이드

3,4-Dichlorobenzotrifluoride

HCID 9481CAS 328-84-7

기본 정보

표준 SMILES
FC(F)(F)c1ccc(Cl)c(Cl)c1
InChIKey
XILPLWOGHPSJBK-UHFFFAOYSA-N
분자식
C7H3Cl2F3
평균 분자량
215 g/mol
단동위원소 질량
213.95639012

개요

3,4-dichlorobenzotrifluoride appears as a colorless liquid. Irritating and narcotic in high concentrations. Used as a solvent and for making other chemicals and dyes.

이름 및 식별자

우선 이름
3,4-Dichlorobenzotrifluoride
IUPAC
1,2-dichloro-4-(trifluoromethyl)benzene
현지명
디클로로벤조트리플로라이드
영어명
3,4-Dichlorobenzotrifluoride
분자식
C7H3Cl2F3
분자량
215

이름 및 동의어

3,4-DICHLOROBENZOTRIFLUORIDE328-84-71,2-Dichloro-4-(trifluoromethyl)benzeneBenzene, 1,2-dichloro-4-(trifluoromethyl)-3,4-Dichloro-alpha,alpha,alpha-trifluorotolueneDTXSID50271423,4-Dichlorophenyltrifluoromethane7G60XCU4GGToluene, 3,4-dichloro-alpha,alpha,alpha-trifluoro-DTXCID9071423,4-DCBTERefChem:91027
이름 더 보기
디클로로벤조트리플로라이드3,4-다이클로로벤조트라이플루오라이드1,2-다이클로로-4-(트라이플루오로메틸)벤젠3,4-다이클로로-알파,알파,알파-트라이플루오로톨루엔3,4-DichL3,4-dichloorobenzotrifL3,4-Dichlorobenzotri3,4Dichlorobenzotrifl3,4-Dichlorotrifluorotoluene3,4-Dichlorotrifluorobenzene
206-337-1MFCD00000555HSDB 6126CAS-328-84-73,4-dichlorotrifluoromethylbenzeneEINECS 206-337-11,2-dichloro-4-trifluoromethylbenzeneUNII-7G60XCU4GG

데이터베이스 식별자

CAS
328-84-7
PubChem CID
9481
DTXSID
DTXSID5027142
ChEMBL
CHEMBL3184329
UNII
7G60XCU4GG
EC Number
206-337-1
Nikkaji
J31.770E

물성

구조 계산 물성

XLogP
4.4
극성 표면적
0 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
0
무거운 원자 수
12

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Halogenated Monoaromatics
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesBoiling point
OdorAromatic
Density1.478
Color/FormClear, colorless liquid

물리화학적 성질

녹는점
-13 · -13--12 °C (lit.)
끓는 점
173 · 173-174 °C (lit.)
밀도
1.478 g/mL · 1.478 g/mL at 25 °C (lit.)
증기압
1.6 mm · 1.6 mm Hg ( 20 °C)
굴절률
20 · n20/D 1.475(lit.)
인화점
150 °F · 150 °F

화학적 성질

CLEAR COLOURLESS TO SLIGHTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 2.8% (5 of 180) of reports.

Warning

H302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 180 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

유해성 정보

Regulatory Information · 3건

Chemical: Benzene, 1,2-dichloro-4-(trifluoromethyl)-

Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27050

Benzene, 1,2-dichloro-4-(trifluoromethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

DOT LabelCorrosive
Fire HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Health HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Hazards Summary · 1건

May cause skin, eye, nose, and throat irritation; A moderate skin and mild eye irritant in rabbits; Histopathological observations in oral study with rats include hemorrhagic lungs and darkened liver; [HSDB] Has irritating and narcotic effects in high concentrations; [CAMEO] Causes lacrimation, somnolence, and dyspnea in lethal concentration studies of rats; [RTECS]

Reactive GroupFluorinated Organic Compounds

안전 및 보호

Fire FightingExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
First AidExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Disposal Methods · 1건

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.

Preventive Measures · 2건

Potential exposures are minimized by the use of closed process equipment.

SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

독성 정보

Environmental Fate · 4건

Aquatic: Very little of the cmpd should reside in aqueous solution due to its low est water solubility.

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 4,800(SRC), determined from an estimated log Kow of 4.2(2,SRC) and a regression-derived equation(3), indicates that 3,4-dichlorobenzotrifluoride is expected to have slight mobility in soil(SRC). Volatilization of 3,4-dichlorobenzotrifluoride from moist soil surfaces may be an important fate process(SRC) given an estimated Henry's Law constant of 2.6X10-2 atm-cu m/mole(SRC), using a fragment constant estimation method(4). The potential for volatilization of 3,4-dichlorobenzotrifluoride from dry soil surfaces may exist(SRC) based upon a vapor pressure of 2.36 mm Hg at 25 °C(5). However, adsorption to soil is expected to attenuate volatilization(SRC). No biodegradation data for 3,4-dichlorobenzotrifluoride were found(SRC); biodegradation is expected to be slow(SRC) as reported for other compounds containing a large number of halogens(6).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 4,800(SRC), determined from an estimated log Kow of 4.2(2) and a regression-derived equation(3), indicates that 3,4-dichlorobenzotrifluoride is expected to adsorb to suspended solids and sediment in water(SRC). 3,4-Dichlorobenzotrifluoride may volatilize from water surfaces(3) based on an estimated Henry's Law constant of 2.6X10-2 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated volatilization half-lives for a model river and model lake(3) are 4.3 hours and 5.8 days(SRC), respectively. The volatilization half-life from a model pond 2 m deep is estimated to be about 2.1 days ignoring adsorption(5); when considering maximum adsorption the volatilization half-life increases to 53 days(5). According to a classification scheme(6), a mean BCF of 1,500 in rainbow trout(7) suggests bioconcentration in aquatic organisms is very high(SRC). No biodegradation data for 3,4-dichlorobenzotrifluoride were found(SRC); biodegradation is expected to be slow(SRC) as reported for other compounds containing a large number of halogens(8).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3,4-dichlorobenzotrifluoride, which has a vapor pressure of 2.36 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 3,4-dichlorobenzotrifluoride is degraded slowly in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 200 days(3).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Soil Adsorption/Mobility · 1건

The Koc of 3,4-dichlorobenzotrifluoride is estimated as approximately 4,800(SRC), using an estimated log Kow of 4.2(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3,4-dichlorobenzotrifluoride is expected to have slight mobility in soil(SRC).

Human Toxicity ExcerptsProlonged, repeated skin contact may cause dermatitis. Overexposure to vapors may cause irritation of nose and throat.
Fish/Seafood Concentrations3,4-Dichlorobenzotrifluoride concn in the edible portion of Niagara River fish was 0.02-0.28 mg/kg
Artificial Pollution Sources · 2건

Environmental releases from two plant sites were reported: Plant site A released 5 lbs/yr into the air and 450 lbs/yr into the water; while Plant site B released 100 lbs/yr into the air and 0 lbs/yr into the water. Water releases resulted from drum washings and air releases from storage tank vents.

3,4-Dichlorobenzotrifluoride's production and use in the manufacture of herbicides(1) may result in its release to the environment through various waste streams(SRC).

규제 정보

TSCA Requirements · 1건

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 3,4-Dichlorobenzotrifluoride is included on this list.

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
CZ5527510
ridadr
1760
HS 번호
29036990
risk_code
36/37/38-34-22

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationSubstances or energies, for example heat or light, which when introduced into the air, water, or land threaten life or health of individuals or ECOSYSTEMS.
Absorption, Distribution and Excretion193 mg/cu m of dichlorobenzotrifluoride isomers was detected in human breath. /Dichlorobenzotrifluoride/

용도 및 제조

Uses · 2건

Used as an intermediate for insecticides and herbicides; [HSDB] Used as a solvent and to make dyes and other chemicals; [CAMEO]

Intermediate for insecticides and herbicides

U.S. Imports(1981) 3,482,106 lb
U.S. Production(1977) production/importation was between 200,000 and 2 million lbs.
Methods of Manufacturing · 4건

3,4-Dichlorobenzotrifluoride is produced by reacting 3,4-dichlorobenzotrichloride with anhydrous hydrogen fluoride.

3,4-Dichlorobenzotrifluoride is produced as a byproduct of 4-chlorobenzotrifluoride production

3,4-Dichlorotoluene + hydrogen fluoride (side-chain chlorination/halogen exchange).

By chlorination of 4-chlorobenzotrifluoride.

General Manufacturing Information · 6건

Benzene, 1,2-dichloro-4-(trifluoromethyl)-: ACTIVE

American Hoechst Corp Bridgewater, NJ (importer)

Rohm and Haas Co, Philadelphia, PA (importer), reported importation of less than 10 million pounds in 1981.

Rhone-Poulenc Inc, New York, NY (importer)

Mercantile Dev Inc, Westport, CT (importer/small manufacturer)

This compound exhibits sufficient activation to undergo nucleophilic displacement with phenols to form diaryl ether herbicides, eg, acifluorofen sodium.

응용 분야

용도3,4-Dichlorobenzotrifluoride has been used in the preparation of:3,4-difluorobenzotrifluoride by a KF exchange reaction2-chloro-4-trifluoromethylphenyl 4-nitrophenylether (RH-2512), potential diphenyl ether herbicide

일반 설명A colorless liquid. Flash point below 141°F. Irritating and narcotic in high concentrations. Used as a solvent and for making other chemicals and dyes. Density about 8.9 lb / gal.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁太化工(山东)有限公司15314216173
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

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