기본 정보
- 표준 SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl- InChIKey
TZGFQIXRVUHDLE-UHFFFAOYSA-N- 분자식
- C7H3ClF3NO2
- 평균 분자량
- 225.55 g/mol
- 단동위원소 질량
- 224.98044068
개요
3-nitro-4-chlorobenzotrifluoride appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
이름 및 식별자
- 우선 이름
- 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
- IUPAC
- 1-chloro-2-nitro-4-(trifluoromethyl)benzene
- 현지명
- 4-클로로-3-니트로벤조트리플루오르화물
- 영어명
- 4-Chloro-3-nitrobenzotrifluoride
- 분자식
- C7H3ClF3NO2
- 분자량
- 225.55
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
121-17-5- PubChem CID
- 8462
- DTXSID
DTXSID2024799- ChEMBL
CHEMBL1723690- UNII
- 82344306TN
- EC Number
- 204-451-6
- Nikkaji
- J3.255G
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 45.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 228
실험 및 물리화학적 성질
Physical Description
3-nitro-4-chlorobenzotrifluoride appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
Colorless to dark-colored liquid; [CAMEO] Yellow liquid;
물리화학적 성질
- 녹는점
- -2 °C · -2 °C
- 끓는 점
- 222 °C · 222 °C(lit.)
- 밀도
- 1.511 g/mL · 1.511 g/mL at 25 °C(lit.)
- 증기압
- 10 Pa · 10Pa at 25℃
- 굴절률
- 20 · n20/D 1.489(lit.)
- 인화점
- 215 °F · 215 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 에 용해됨클로로포름, 메탄올 (약간 용해됨)
- 물리적 상태
- 액체
- 색상
- 맑은 노란색
- 수용성
- 불용성
- BRN
- 523986 · 523986
- Henry's Law Constant
- 7.2 · 7.2×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- 1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
- InChIKey
- TZGFQIXRVUHDLE-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F
- LogP
- 3.42 · 3.42
- NIST
- 1 · Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-(121-17-5)
- EPA
- 4 · 4-Chloro-3-nitrobenzotrifluoride (121-17-5)
화학적 성질
CLEAR YELLOW LIQUID
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Fire Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
· Combustible material: may burn but does not ignite readily.
Health Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
· Highly toxic, may be fatal if inhaled, ingested or absorbed through skin.
Hazards Summary
A mutagen and mild eye irritant; Causes somnolence, tremor, and ataxia in lethal-dose feeding studies of rats; [RTECS] A skin, eye, and mucous membrane irritant; Highly toxic by inhalation, ingestion, and skin absorption; [CAMEO] An irritant; [MSDSonline]
Reactivity Profile
Organonitrate compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
DOT Emergency Guidelines
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Health: Highly toxic, may be fatal if inhaled, swallowed or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form.
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas.
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.
For more DOT Emergency Guidelines (Complete) data for 4-CHLORO-3-NITROBENZOTRIFLUORIDE (8 total), please visit the HSDB record page.
DOT Hazard Classification
2-Chloro-5-trifluoromethylnitrobenzene
Marine pollutant
3-Nitro-4-chlorobenzotrifluoride
Marine pollutant
3-Nitro-4-chlorobenzotrifluoride
UN2307
안전 및 보호
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Immediate precautionary measure
독성 정보
RAIS Toxicity Values
0.0001
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
3-nitro-4-Chlorobenzotrifluoride
PDF Document
Inadequate information to assess carcinogenic potential
2012
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- XS9140000
- ridadr
- UN 2307
- HS 번호
- 29049085
- risk_code
- 22-36/37/38-20/21/22
- hazard_code
- Xn,T,Xi
- safety_code
- 26-36-37/39
- 포장분류
- II
- 위험 등급
- 6.1
- 기존화학 물질
- KE-05793
- 위험 참고 사항
- Toxic
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- 유해 물질 데이터
- 121-17-5(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used as a chemical intermediate for herbicides; Not commercially produced in the US; [HSDB]
CHEM INT FOR HERBICIDES, EG, FLUORODIFEN
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1978) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1979) NOT PRODUCED COMMERCIALLY IN US
응용 분야
일반 설명4-Chloro-3-nitrobenzotrifluoride is a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
상·하류 제품 정보
상류 원료
하류 제품
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