2,3-Dihydro-1-benzofuran-7-carboxylic acid

HCID 2795014CAS 35700-40-4

기본 정보

표준 SMILES: O=C(O)c1cccc2c1OCC2
InChIKey: UHXBMSNEECJPSX-UHFFFAOYSA-N
분자식: C9H8O3
평균 분자량: 164.16 g/mol
단동위원소 질량: 164.04734412

이름 및 식별자

우선 이름: 2,3-Dihydro-1-benzofuran-7-carboxylic acid
IUPAC: 2,3-dihydro-1-benzofuran-7-carboxylic acid
영어명: 2,3-DIHYDROBENZOFURAN-7-CARBOXYLIC ACID
분자식: C9H8O3
분자량: 164.16

이름 및 동의어

2,3-dihydro-1-benzofuran-7-carboxylic acidRefChem:442209672-219-52,3-Dihydrobenzofuran-7-carboxylic Acid35700-40-4MFCD006715267-Coumarancarboxylic Acid2,3-dihydrobenzo[b]furan-7-carboxylic acid7-Benzofurancarboxylic acid, 2,3-dihydro-AKOS005173483CS-W017912AB92792

이름 더 보기

BUTTPARK 97\04-61Dihydrobenzofurancarboxylicacid2,3-DIHYDROBENZOFURAN-7-CARBOXYLIC AID2,3-Dihydro-7-benzofurancarboxylic acid2,3-dihydro-1-benzofuran-7-carboxylicaci2,3-Dihydrobenzofuran-7-carboxylicAcid>2,3-DIHYDROBENZO[B]FURAN-7-CARBOXYLIC ACID

SY050605D2446Z1201620458SDCCGMLS-0065909.P001A874537SCHEMBL729580orb3030343DTXSID10383518

데이터베이스 식별자

CAS: 35700-40-4
PubChem CID: 2795014
DTXSID: DTXSID10383518
EC Number: 672-219-5
Nikkaji: J1.388.080H

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 190

물리화학적 성질

녹는점: 169 · 169-171
끓는 점: 330.6 · 330.6±31.0 °C(Predicted)
밀도: 1.344 · 1.344±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 4.16 · 4.16±0.20(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C9H8O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-3H,4-5H2,(H,10,11)
InChIKey: UHXBMSNEECJPSX-UHFFFAOYSA-N
SMILES: O1C2=C(C(O)=O)C=CC=C2CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (92.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.