4-(트리플루오로메틸)벤젠술폰아미드

4-(Trifluoromethyl)benzenesulfonamide

HCID 70018CAS 830-43-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: TVHXQQJDMHKGGK-UHFFFAOYSA-N
분자식: C7H6F3NO2S
평균 분자량: 225.19 g/mol
단동위원소 질량: 225.00713409

이름 및 식별자

우선 이름: 4-(Trifluoromethyl)benzenesulfonamide
IUPAC: 4-(trifluoromethyl)benzenesulfonamide
현지명: 4-(트리플루오로메틸)벤젠술폰아미드
영어명: 4-(Trifluoromethyl)benzenesulfonamide
분자식: C7H6F3NO2S
분자량: 225.19

이름 및 동의어

4-(Trifluoromethyl)benzenesulfonamideRefChem:517131830-43-34-(trifluoromethyl)benzene-1-sulfonamide4-trifluoromethylbenzenesulfonamideBenzenesulfonamide, p-(trifluoromethyl)-Benzenesulfonamide, 4-(trifluoromethyl)-4-Trifluoromethylbenzenesulphonamidep-(Trifluoromethyl)benzenesulfonamideMFCD00159251EINECS 212-596-1p-trifluoromethylbenzenesulfonamide

이름 더 보기

4-(트리플루오로메틸)벤젠술폰아미드α,α,α-트라이플루오로-p-톨루엔설폰아미드4-(TRIIFLAB-BB F1084-00624-(TRIFLUOROMETHYL)SULPHONAMIDE4-TrifluoromethylbenzenesulphomideΑ,Α,Α-Trifluorotoluene-4-Sulfonamide4-(TrifluoroMethyl)benzenesulfonaideΑ,Α,Α-Trifluorotoluene-4-Sulfonamidep-(trifluoromethyl)-benzenesulfonamid4-(TRIFLUOROMETHYL)BENZENESULPHONAMIDE

DTXSID502321174-(trifluoromethyl)-benzenesulfonamideAKOS000141373SB804094-(Trifluoromethyl)benzenesulfonamide #EN300-27002alpha,alpha,alpha-trifluoro-p-toluenesulfonamidealpha,alpha,alpha-Trifluorotoluene-4-sulfonamide

데이터베이스 식별자

CAS: 830-43-3
PubChem CID: 70018
DTXSID: DTXSID50232117
ChEMBL: CHEMBL4094700
EC Number: 212-596-1
Nikkaji: J49.117I

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 68.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 285

물리화학적 성질

녹는점: 175 · 175-180 °C(lit.)
끓는 점: 304.8 · 304.8±52.0 °C(Predicted)
밀도: 1.482 · 1.482±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 9.68 · 9.68±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2695323 · 2695323
InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H2,11,12,13)
InChIKey: TVHXQQJDMHKGGK-UHFFFAOYSA-N
SMILES: C1(S(N)(=O)=O)=CC=C(C(F)(F)F)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, 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, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.