2,3-디히드로-1,4-벤조디옥신-5-카르복실산

2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid

HCID 78184CAS 4442-53-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cccc2c1OCCO2
InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N
분자식: C9H8O4
평균 분자량: 180.16 g/mol
단동위원소 질량: 180.04225874

이름 및 식별자

우선 이름: 2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid
IUPAC: 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
현지명: 2,3-디히드로-1,4-벤조디옥신-5-카르복실산
영어명: 2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid
분자식: C9H8O4
분자량: 180.16

이름 및 동의어

4442-53-91,4-Benzodioxan-5-carboxylic acid2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylic acid1,4-benzodioxane-5-carboxylic acid2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid1,4-Benzodioxin-5-carboxylic acid, 2,3-dihydro-EINECS 224-670-01MM53EOJ8ADTXSID901961682,3-DIHYDROBENZO(B)(1,4)DIOXINE-5-CARBOXYLIC ACIDRefChem:442165DTXCID00118659

이름 더 보기

2,3-디히드로-1,4-벤조디옥신-5-카르복실산4-(23-Dihydro-1AKOS BBS-000027502,3-Dihydro-1,4-benz5-CARBOXY-1,4-BENZODIOXANECompound 3344 hydrochloride4-benzodioxine-5-carboxylic acid

224-670-02,3-dihydro-1,4-benzodioxine-5-carboxylic acidMFCD002394152,3-Dihydro-benzo[1,4]dioxine-5-carboxylic acid2,3-dihydrobenzo[1,4]dioxine-5-carboxylic acidSDCCGMLS-0065913.P001SCHEMBL2519912,3-Ethylenedioxybenzoic Acid

데이터베이스 식별자

CAS: 4442-53-9
PubChem CID: 78184
DTXSID: DTXSID90196168
UNII: 1MM53EOJ8A
EC Number: 224-670-0
Nikkaji: J205.826J

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 204

물리화학적 성질

녹는점: 90 · 90-94 °C(lit.)
끓는 점: 334.1 · 334.1±41.0 °C(Predicted)
밀도: 1.376 · 1.376±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.09 · 4.09±0.20(Predicted)
색상: 밝은 노란색에서 갈색까지
InChI: 1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc2OCCOc12

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.