2,3-디히드로벤조[b]푸란-5-카르복실산

2,3-Dihydrobenzo(b)furan-5-carboxylic acid

HCID 676583CAS 76429-73-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc2c(c1)CCO2
InChIKey: YXYOLVAXVPOIMA-UHFFFAOYSA-N
분자식: C9H8O3
평균 분자량: 164.16 g/mol
단동위원소 질량: 164.04734412

이름 및 식별자

우선 이름: 2,3-Dihydrobenzo(b)furan-5-carboxylic acid
IUPAC: 2,3-dihydro-1-benzofuran-5-carboxylic acid
현지명: 2,3-디히드로벤조[b]푸란-5-카르복실산
영어명: 2,3-Dihydrobenzo[b]furan-5-carboxylic acid
분자식: C9H8O3
분자량: 164.16

이름 및 동의어

2,3-dihydrobenzo[b]furan-5-carboxylic acid2,3-dihydrobenzo(b)furan-5-carboxylic acidRefChem:442385672-984-576429-73-72,3-Dihydrobenzofuran-5-Carboxylic Acid2,3-dihydro-1-benzofuran-5-carboxylic acid2,3-Dihydrobenzo[b]furan-5-carboxylicacid5-Benzofurancarboxylic acid, 2,3-dihydro-MFCD00085012CDS1_000209AKOS000157507

이름 더 보기

2,3-디히드로벤조[b]푸란-5-카르복실산AKOS MSC-0157BUTTPARK 27\04-59RARECHEM AL BO 2045TIMTEC-BB SBB0054202,3-Dihydrobenzo[b]f3-dihydrobenzofuran-5-carboxylic acid5-Benzofurancarboxylicacid, 2,3-dihydro-2,3-Dihydrobenzo[b]furane-5-carboxylicacid

AC-3153SDCCGMLS-0065906.P0012,3-dihydrobenzo[b]furan-5-carboxylic acid, AldrichCPRMaybridge1_002497DivK1c_001249orb3030235SCHEMBL1395976SCHEMBL7426544

데이터베이스 식별자

CAS: 76429-73-7
PubChem CID: 676583
DTXSID: DTXSID10350321
EC Number: 672-984-5

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: 185 °C · 185 °C
끓는 점: 336.6 · 336.6±31.0 °C(Predicted)
밀도: 1.344 · 1.344±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 4.54 · 4.54±0.20(Predicted)
색상: 베이지색
InChI: 1S/C9H8O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2,(H,10,11)
InChIKey: YXYOLVAXVPOIMA-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc2OCCc2c1

화학적 성질

White 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.