CAS 52206-51-6 2-Methyl-1,3-benzoxazole-6-sulfonyl chloride (HCID 54593942)

기본 정보

CAS: 52206-51-6
표준 SMILES: Cc1nc2ccc(S(=O)(=O)Cl)cc2o1
InChIKey: NHBYTQPVOGBVBM-UHFFFAOYSA-N
분자식: C8H6ClNO3S
평균 분자량: 231.66 g/mol

이름 및 식별자

우선 이름: 2-Methyl-1,3-benzoxazole-6-sulfonyl chloride
IUPAC: 2-methyl-1,3-benzoxazole-6-sulfonyl chloride
영어명: 2-methylbenzo[d]oxazole-6-sulfonyl chloride
분자식: C8H6ClNO3S
분자량: 231.66

이름 및 동의어

2-methyl-1,3-benzoxazole-6-sulfonyl chloride52206-51-6RefChem:474773851-762-32-methylbenzo[d]oxazole-6-sulfonyl chlorideMFCD192005602-methyl-6-benzoxazolesulfonyl chlorideSCHEMBL610347NHBYTQPVOGBVBM-UHFFFAOYSA-NCCA20651GS3168AKOS006335716

이름 더 보기

6-Benzoxazolesulfonyl chloride, 2-methyl-

VS-03652-methylbenzoxazole-6-sulfonyl chlorideSY191567DS-0164602-methyl-1,3-benzoxazole-6-sulfonylchlorideCS-0261672EN300-79482G49576

데이터베이스 식별자

CAS: 52206-51-6
PubChem CID: 54593942
EC Number: 851-762-3

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 68.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 313

물리화학적 성질

끓는 점: 349.8 · 349.8±15.0 °C(Predicted)
밀도: 1.519 · 1.519±0.06 g/cm3(Predicted)
산도 계수 (pKa): -3.54 · -3.54±0.30(Predicted)
물리적 상태: solid
InChI: 1S/C8H6ClNO3S/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3
InChIKey: NHBYTQPVOGBVBM-UHFFFAOYSA-N
SMILES: CC1=NC2=C(C=C(S(Cl)(=O)=O)C=C2)O1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.