CAS 499777-83-2 N-tert-Butyl-4-((3-fluoro-4-methoxybenzylidene)amino)benzenesulfonamide (HCID 11132250)

기본 정보

CAS: 499777-83-2
표준 SMILES: COc1ccc(C=Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1F
InChIKey: PWPGEAPXJJWEJC-UHFFFAOYSA-N
분자식: C18H21FN2O3S
평균 분자량: 364.4 g/mol

이름 및 식별자

우선 이름: N-tert-Butyl-4-((3-fluoro-4-methoxybenzylidene)amino)benzenesulfonamide
IUPAC: N-tert-butyl-4-[(3-fluoro-4-methoxyphenyl)methylideneamino]benzenesulfonamide
영어명: N-(3-Fluoro-4-methoxybenzylidene)-4-(tert-butylaminosulfonyl)aniline
분자식: C18H21FN2O3S
분자량: 364.43

이름 및 동의어

N-tert-Butyl-4-[(3-fluoro-4-methoxybenzylidene)amino]benzenesulfonamide499777-83-2N-tert-Butyl-4-((3-fluoro-4-methoxybenzylidene)amino)benzenesulfonamideRefChem:831147868-611-2N-tert-butyl-4-[(3-fluoro-4-methoxyphenyl)methylideneamino]benzenesulfonamideSCHEMBL4406246SCHEMBL4406250PWPGEAPXJJWEJC-UHFFFAOYSA-NN-(3-Fluoro-4-methoxybenzylidene)-4-(tert-butylaminosulfonyl)anilineBenzenesulfonamide, N-(1,1-dimethylethyl)-4-[[(3-fluoro-4-methoxyphenyl)methylene]amino]-

데이터베이스 식별자

CAS: 499777-83-2
PubChem CID: 11132250
EC Number: 868-611-2

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 76.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 6
무거운 원자 수: 25
형식 전하: 0
복잡도: 546

물리화학적 성질

끓는 점: 505.7 · 505.7±60.0 °C(Predicted)
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
산도 계수 (pKa): 12.69 · 12.69±0.50(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.