2-아미노-4-(트리플루오로메틸)벤젠싸이올 하이드로클로라이드

2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride

HCID 2734678

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4274-38-8
표준 SMILES: Cl.Nc1cc(C(F)(F)F)ccc1S
InChIKey: FIAGYDIJZOWVAB-UHFFFAOYSA-N
분자식: C7H7ClF3NS
평균 분자량: 229.65 g/mol
단동위원소 질량: 228.99398256

이름 및 식별자

우선 이름: 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride
IUPAC: 2-amino-4-(trifluoromethyl)benzenethiol;hydrochloride
현지명: 2-아미노-4-(트리플루오로메틸)벤젠싸이올 하이드로클로라이드
영어명: 3-Amino-4-mercaptobenzotrifluoride hydrochloride
분자식: C7H7ClF3NS
분자량: 229.65

이름 및 동의어

2-Amino-4-(trifluoromethyl)benzenethiol hydrochlorideDTXSID9057898DTXCID0031681RefChem:464229429-560-8628-212-44274-38-83-Amino-4-mercaptobenzotrifluoride hydrochlorideMFCD000426002-amino-4-(trifluoromethyl)benzenethiol;hydrochloride2-amino-4-(trifluoromethyl)benzene-1-thiol hydrochloride2-Amino-4-trifluoromethylthiophenol hydrochloride

이름 더 보기

2-아미노-4-(트리플루오로메틸)벤젠싸이올하이드로클로라이드2-아미노-4-(트리플루오로메틸)벤젠싸이올하이드로클로라이드3-AMINO-4-MERCAPTOBENZOTRIFLUORIDE, HCLAT-BTFTIMTEC-BB SBB003287LABOTEST-BB LT00452166Benzocaine Impurity 153-AMINO-4-THIOBENZOTRIFLUORIDE2-AMINO-4-(TRIFLUOROMETHYL)THIOPHENOL, HCL2-MERCAPTO-5-(TRIFLUOROMETHYL)ANILINE, HCL2-Thio-5-(trifluoromethyl)aniline hydrochloride

4-trifluoromethyl-2-aminothiophenol hydrochlorideNSC2772742-amino-4-(trifluoromethyl)benzene-1-thiol, chloride3-Amino-4-mercaptobenzotrifluoride Hydrochloride; 4-Trifluoromethyl-2-aminothiophenol Hydrochloride; 2-Amino-a,a,a-trifluoro-p-toluenethiol Hydrochloride2-Amino-4-(trifluoromethyl)thiophenol hydrochloride9TLU3MX2RW2-AMINO-4-(TRIFLUOROMETHYL)BENZENETHIOL HCLSCHEMBL444567

데이터베이스 식별자

CAS: 4274-38-8
PubChem CID: 2734678
DTXSID: DTXSID9057898
ChEMBL: CHEMBL3184064
UNII: 9TLU3MX2RW
EC Number: 429-560-8、628-212-4

물성

구조 계산 물성

극성 표면적: 27 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 159

물리화학적 성질

녹는점: 196 · 196-198 °C(lit.)
밀도: 2.46 · 2.46
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 황백색까지
BRN: 4273774 · 4273774
InChI: InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
InChIKey: FIAGYDIJZOWVAB-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C1=CC=C(S)C(N)=C1.Cl

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/14090

Hazard Classes and Categories · 3건

Acute Tox. 4 (97.8%)

Skin corrosion - category 1B

Acute Tox. 4 *

안전 데이터

wgk: 3
ridadr: UN2811
HS 번호: 2930909899
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T
safety_code: 26-37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride may be used in the synthesis of 6-trifluoromethyl-4H-1,4-benzothiazines, via condensation and oxidative cyclization with β-di-carbonyl compounds.