4-아미노벤조트리플로라이드
4-(Trifluoromethyl)aniline
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기본 정보
- CAS
455-14-1- 표준 SMILES
Nc1ccc(C(F)(F)F)cc1- InChIKey
ODGIMMLDVSWADK-UHFFFAOYSA-N- 분자식
- C7H6F3N
- 평균 분자량
- 161.12 g/mol
- 단동위원소 질량
- 161.04523385
개요
4-trifluoromethylaniline is a substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. It has a role as a metabolite. It is a substituted aniline and a member of (trifluoromethyl)benzenes.
이름 및 식별자
- 우선 이름
- 4-(Trifluoromethyl)aniline
- IUPAC
- 4-(trifluoromethyl)aniline
- 현지명
- 4-아미노벤조트리플로라이드
- 영어명
- 4-Aminobenzotrifluoride
- 분자식
- C7H6F3N
- 분자량
- 161.12
이름 및 동의어
4-(Trifluoromethyl)aniline455-14-14-Aminobenzotrifluoride4-Trifluoromethylanilinep-AminobenzotrifluorideBenzenamine, 4-(trifluoromethyl)-p-(Trifluoromethyl)anilinealpha,alpha,alpha-Trifluoro-p-toluidineRQJ623MB8Gpara-trifluoromethylanilineNSC-10337DTXSID5060013
이름 더 보기
4-아미노벤조트리플로라이드4-아미노벤조트라이플루오라이드aminobenzotrifluorideTRIFLUOROMETHYLANILINE-trifluoromethylaniline4-(Trifluoromethyl)aniline HydroiodideTIMTEC-BB SBB0039564-aminobenzotrifluride
CHEBI:40750RefChem:527080DTXCID9040421207-236-5alpha,alpha,alpha-Trifluoro-p-anisidinep-Trifluoromethylaniline4-(Trifluoromethyl)benzenamineMFCD00064396
데이터베이스 식별자
- CAS
455-14-1- PubChem CID
- 9964
- DTXSID
DTXSID5060013- ChEMBL
CHEMBL1162294- ChEBI
CHEBI:40750- UNII
- RQJ623MB8G
- EC Number
- 207-236-5
- Nikkaji
- J59.714G
물성
구조 계산 물성보충 중
- XLogP
- 2.4
- 극성 표면적
- 26 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 124
실험 및 물리화학적 성질
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
물리화학적 성질
- 녹는점
- 3 · 3-8 °C
- 끓는 점
- 83 °C12 · 83 °C12 mm Hg(lit.)
- 밀도
- 1.283 g/mL · 1.283 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.483(lit.)
- 인화점
- 188 °F · 188 °F
- 저장 조건
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 2.45 · 2.45(at 25℃)
- Specific Gravity
- 1.283 · 1.283
- 색상
- 무색~황색으로 투명함
- 수용성
- 0.1 g/100mL · <0.1g/100mL
- BRN
- 1564853 · 1564853
- InChI
- 1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
- InChIKey
- ODGIMMLDVSWADK-UHFFFAOYSA-N
- SMILES
- Nc1ccc(cc1)C(F)(F)F
- LogP
- 1.95 at · 1.95 at 20℃
- NIST
- 4 · Benzenamine, 4-(trifluoromethyl)-(455-14-1)
- EPA
- 4 · 4-(Trifluoromethyl)aniline (455-14-1)
화학적 성질
clear colorless to yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 33.9% (37 of 109) of reports.
Danger
H301 (66.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 08-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12129
4-Aminobenzotrifluoride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (66.1%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XU9260000
- ridadr
- UN 2810 6.1/PG 3
- HS 번호
- 29214300
- risk_code
- 25-36-50/53-36/37/38-33-20/21/22
- hazard_code
- T,N,Xi,Xn
- safety_code
- 26-45-60-61-36/37/39-36
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-34252
- 위험 참고 사항
- Toxic/Irritant
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzenamine, 4-(trifluoromethyl)-: ACTIVE
응용 분야
용도4-Substituted aniline derivatives exert special hematotoxicity on the red blood cells and induce leukocytosis.
일반 설명Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: A substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4.
관련 반응
559건
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