1,2-Benzoxazole-3-carboxylic acid

HCID 2735445

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 28691-47-6
표준 SMILES: O=C(O)c1noc2ccccc12
InChIKey: VPYXATIIMHQAPR-UHFFFAOYSA-N
분자식: C8H5NO3
평균 분자량: 163.13 g/mol
단동위원소 질량: 163.02694302

이름 및 식별자

우선 이름: 1,2-Benzoxazole-3-carboxylic acid
IUPAC: 1,2-benzoxazole-3-carboxylic acid
영어명: 1,2-Benzisoxazole-3-carboxylic acid
분자식: C8H5NO3
분자량: 163.13

이름 및 동의어

1,2-benzisoxazole-3-carboxylic acid1,2-benzoxazole-3-carboxylic acidRefChem:411309820-845-6Benzo[d]isoxazole-3-carboxylic Acid28691-47-6MFCD066597863-benzisoxazolecarboxylic acidSCHEMBL496601benzo(d)isoxazole-3-carboxylic acidAKOS006228690EN300-147407

이름 더 보기

Zonisamide Impurity 8Benzisoxazole-3-carboxylic acid1,2-Benzo[d]oxazol-3-carboxylic acid1,2-Benzisoxazole-3-carboxylicacid(8CI,9CI)1,2-benzoxazole-3-carboxylic acid1,2-BenzoOxazole-3-carboxylic acid

benzisoxazole-3-carboxylicFT-07017783-carboxy-l,2-benzisoxazoleA8473753-carboxy-1,2-benzisoxazoleDTXSID70370727VPYXATIIMHQAPR-UHFFFAOYSA-NBenzo[d]isoxazole-3-carboxylicAcid

데이터베이스 식별자

CAS: 28691-47-6
PubChem CID: 2735445
DTXSID: DTXSID70370727
EC Number: 820-845-6
Nikkaji: J598.432G

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 195

물리화학적 성질

녹는점: 145 · 145-146 °C
끓는 점: 379.8 · 379.8±15.0 °C(Predicted)
밀도: 1.455 · 1.455±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: solid
산도 계수 (pKa): 2.32 · 2.32±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.