3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine

HCID 735784

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 132915-80-1
표준 SMILES: Nc1cc(C(F)(F)F)cc(Cl)c1N
InChIKey: NVNLHLRVSHJKBN-UHFFFAOYSA-N
분자식: C7H6ClF3N2
평균 분자량: 210.58 g/mol
단동위원소 질량: 210.01716053

개요

3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine is a member of (trifluoromethyl)benzenes.

이름 및 식별자

우선 이름: 3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine
IUPAC: 3-chloro-5-(trifluoromethyl)benzene-1,2-diamine
영어명: 3-Chloro-4,5-diaminobenzotrifluoride
분자식: C7H6ClF3N2
분자량: 210.58

이름 및 동의어

3-chloro-5-(trifluoromethyl)benzene-1,2-diamineRefChem:500115670-924-2132915-80-13-Chloro-4,5-diaminobenzotrifluoride1,2-Benzenediamine, 3-chloro-5-(trifluoromethyl)-MFCD000421981,2-diamino-3-chloro-5-(trifluoromethyl)benzene3-chloro-5-trifluoromethyl-1,2-phenylenediamine3-chloro-5-(trifluoromethyl)-1,2-benzenediamineSCHEMBL904486orb3029608

이름 더 보기

BUTTPARK 75\04-15TIMTEC-BB SBB0034463-Chloro-4,5-diaminobenzotrifluoride98%3-Chloro-4,5-diaminobenzotrifluoride 98%3-Chloro-4,5-diaminobenzotrifluoride,97%3-chloro-5-trifluoromethylphenylenediamine3-chloro-5-(trifluoroMethyl)-2-aMino-aniline1,2-BENZENEDIAMINE,3-CHLORO-5-(TRIFLUOROMETHYL)3-chloro-1,2-diamino-5-(trifluoromethyl)benzene

SCHEMBL29746198DTXSID90352828CHEBI:194656Fr21311SBB003446AKOS015888772AC-28586AS-19769

데이터베이스 식별자

CAS: 132915-80-1
PubChem CID: 735784
DTXSID: DTXSID90352828
ChEBI: CHEBI:194656
EC Number: 670-924-2

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 52 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 185

물리화학적 성질

녹는점: 42 · 42-43 °C
끓는 점: 260.8 · 260.8±40.0 °C(Predicted)
밀도: 1.51 · 1.510±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: solid
산도 계수 (pKa): 1.88 · 1.88±0.10(Predicted)
BRN: 4744598 · 4744598
InChI: 1S/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChIKey: NVNLHLRVSHJKBN-UHFFFAOYSA-N
SMILES: Nc1cc(cc(Cl)c1N)C(F)(F)F

화학적 성질

off-white to brown crystalline needles

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.