디벤조푸란-4-카르복실산

8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

HCID 302872CAS 2786-05-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cccc2c1oc1ccccc12
InChIKey: BSMAWCXKHJSJIB-UHFFFAOYSA-N
분자식: C13H8O3
평균 분자량: 212.2 g/mol
단동위원소 질량: 212.04734411

이름 및 식별자

우선 이름: 8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid
IUPAC: dibenzofuran-4-carboxylic acid
현지명: 디벤조푸란-4-카르복실산
영어명: Dibenzofuran-4-carboxylic acid
분자식: C13H8O3
분자량: 212.2

이름 및 동의어

8-oxatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acidRefChem:548370877-909-1Dibenzofuran-4-carboxylic acid2786-05-2dibenzo[b,d]furan-4-carboxylic acid4-Dibenzofurancarboxylic acidMFCD00092335SCHEMBL783749DTXSID70307275ALBB-026103

이름 더 보기

디벤조푸란-4-카르복실산Dibenzofuran-4-carboxylic acid 97%8-oxatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6,10,12-he xaene-6-carboxylic acid

CS-D0495BBL003344NSC190611SBB037952STK803146Dibenzofuran-4-carboxylic acid, 97%AKOS003348857AB03310

데이터베이스 식별자

CAS: 2786-05-2
PubChem CID: 302872
DTXSID: DTXSID70307275
EC Number: 877-909-1
Nikkaji: J80.566A

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 50.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 289

물리화학적 성질

녹는점: 211 · 211-215 °C(lit.)
끓는 점: 425.7 · 425.7±18.0 °C(Predicted)
밀도: 1.387 · 1.387±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 30 mg/mlDMSO: · DMF: 30 mg/mlDMSO: 30 mg/mlEthanol: 1 mg/ml
물리적 상태: solid
산도 계수 (pKa): 3.24 · 3.24±0.30(Predicted)
색상: White to light yellow
InChI: InChI=1S/C13H8O3/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15)
InChIKey: BSMAWCXKHJSJIB-UHFFFAOYSA-N
SMILES: O1C2=CC=CC=C2C2=CC=CC(C(O)=O)=C12

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.