5-카르복시프탈라이드

1,3-Dihydro-1-oxoisobenzofuran-5-carboxylic acid

HCID 78517CAS 4792-29-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc2c(c1)COC2=O
InChIKey: QTWUWCFGWYYRRL-UHFFFAOYSA-N
분자식: C9H6O4
평균 분자량: 178.14 g/mol
단동위원소 질량: 178.02660867

이름 및 식별자

우선 이름: 1,3-Dihydro-1-oxoisobenzofuran-5-carboxylic acid
IUPAC: 1-oxo-3H-2-benzofuran-5-carboxylic acid
현지명: 5-카르복시프탈라이드
영어명: 5-Carboxyphthalide
분자식: C9H6O4
분자량: 178.14

이름 및 동의어

4792-29-41,3-Dihydro-1-oxoisobenzofuran-5-carboxylic acidDTXSID00197348EINECS 225-343-51,3-dihydro-1-oxo-5-isobenzofurancarboxylic acidRefChem:414435DTXCID10119839225-343-55-Carboxyphthalide1-Oxo-1,3-dihydroisobenzofuran-5-carboxylic acid1-oxo-1,3-dihydro-2-benzofuran-5-carboxylic acid5-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-

이름 더 보기

5-카르복시프탈라이드AKOS BC-02885-Carboxy pthalide5-Carboxyl-phthalide5-CARBOXYPHTALIDACID5-Carboxyphthalide 97%5-CARBOXYPHTHALID ACID

1-oxo-3H-2-benzofuran-5-carboxylic acidMFCD041179715-Isobenzofurancarboxylicacid, 1,3-dihydro-1-oxo-Phthalide-5-carboxylic acidSCHEMBL14079771-Oxo-1,3-dihydroisobenzofuran-5-carboxylicacid5-Phthalancarboxylic acid, 1-oxo-F12521

데이터베이스 식별자

CAS: 4792-29-4
PubChem CID: 78517
DTXSID: DTXSID00197348
UNII: 9NF25F2LUE
EC Number: 225-343-5
Nikkaji: J262.456G

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 248

물리화학적 성질

끓는 점: 481.1 · 481.1±45.0 °C(Predicted)
밀도: 1.502 · 1.502
저장 조건: Store at room temperature
산도 계수 (pKa): 3.73 · 3.73±0.20(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
InChIKey: QTWUWCFGWYYRRL-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(C(O)=O)C=C2)CO1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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.