4-Amino-N-methylbenzenemethanesulfonamide

HCID 2778131

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 109903-35-7
표준 SMILES: CNS(=O)(=O)Cc1ccc(N)cc1
InChIKey: CIWNHTXCBHTWRV-UHFFFAOYSA-N
분자식: C8H12N2O2S
평균 분자량: 200.26 g/mol
단동위원소 질량: 200.06194862

이름 및 식별자

우선 이름: 4-Amino-N-methylbenzenemethanesulfonamide
IUPAC: 1-(4-aminophenyl)-N-methylmethanesulfonamide
영어명: 4-Amino-N-methylbenzenemethanesulfonamide
분자식: C8H12N2O2S
분자량: 200.26

이름 및 동의어

4-Amino-N-methylbenzenemethanesulfonamide109903-35-71-(4-aminophenyl)-N-methylmethanesulfonamideBenzenemethanesulfonamide, 4-amino-N-methyl-76T5Q2TVD44-(((Methylamino)sulfonyl)methyl)anilineDTXSID90380787RefChem:97825DTXCID103318124-Amino-N-Methyl Benzene Methane Sulfonamide600-932-34-Amino-N-methyl-alpha-toluenesulfonamide

이름 더 보기

BUTTPARK 146\04-55SuMatriptan AMine IMpurityN-Methyl-4-AminosulfabenzamideSumatriptan Aminophenyl Impurity4-Amino-N-methylbenzylsulfonamide4-AMINO-N-METHYLBENZYLSULPHONAMIDEN-Methyl-4-aMinotoluenesulphonaMide4-amino-n-methyl-à-toluenesulfonamide4-amino-n-methyl-α-toluenesulfonamide

MFCD00671697(4-aminophenyl)-n-methylmethanesulfonamide4-Amino-N-methyl-a-toluenesulfonamide4-Amino-N-methylbenzenemethanesulfonaide{[(4-aminophenyl)methyl]sulfonyl}methylamine4-Animophenyl-N-methyl methanesulfonamideBenzenemethanesulfonamide, 4-amino-N-methyl-; 4-Amino-N-methylbenzenemethanesulfonamide; 1-(4-Aminophenyl)-N-methylmethanesulfonamide; 4-(((Methylamino)sulfonyl)methyl)aniline1-(4-aminophenyl)-N-methyl-methanesulfonamide

데이터베이스 식별자

CAS: 109903-35-7
PubChem CID: 2778131
DTXSID: DTXSID90380787
UNII: 76T5Q2TVD4
EC Number: 600-932-3

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 80.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 237

물리화학적 성질

녹는점: 140 · 140-142 °C(lit.)
끓는 점: 387.6 · 387.6±44.0 °C(Predicted)
밀도: 1.297 · 1.297±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 고체
산도 계수 (pKa): 11.5 · 11.50±0.40(Predicted)
색상: 옅은 노란색에서 옅은 베이지까지
BRN: 5865321 · 5865321
InChI: InChI=1S/C8H12N2O2S/c1-10-13(11,12)6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3
InChIKey: CIWNHTXCBHTWRV-UHFFFAOYSA-N
SMILES: C1(CS(NC)(=O)=O)=CC=C(N)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (86.7%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (86.7%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 2935909099
risk_code: 22-43
hazard_code: Xn,Xi
safety_code: 36/37
포장분류: III
위험 등급: 9
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects