3-메틸벤조푸란-2-카르복실산

3-Methyl-1-benzofuran-2-carboxylic acid

HCID 600591CAS 24673-56-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1c(C(=O)O)oc2ccccc12
InChIKey: YMZTUCZCQMQFMK-UHFFFAOYSA-N
분자식: C10H8O3
평균 분자량: 176.17 g/mol
단동위원소 질량: 176.04734411

이름 및 식별자

우선 이름: 3-Methyl-1-benzofuran-2-carboxylic acid
IUPAC: 3-methyl-1-benzofuran-2-carboxylic acid
현지명: 3-메틸벤조푸란-2-카르복실산
영어명: 3-Methylbenzofuran-2-carboxylic acid
분자식: C10H8O3
분자량: 176.17

이름 및 동의어

3-Methyl-1-benzofuran-2-carboxylic acidRefChem:503478674-127-03-Methylbenzofuran-2-carboxylic acid24673-56-12-Benzofurancarboxylic acid, 3-methyl-MFCD000605113-methyl-2-benzofurancarboxylic acid3-Methyl-benzofuran-2-carboxylic acid3-methylbenzo[b]furan-2-carboxylic acidJLMChemDiv3_001344

이름 더 보기

3-메틸벤조푸란-2-카르복실산AURORA 22060AKOS B013963AKOS BC-3053AKOS BBS-00007903ART-CHEM-BB B013963TIMTEC-BB SBB003779OTAVA-BB BB72165165543-Methylbenzofuran-8-carboxylicAcid

Cambridge id 5100668Oprea1_623648Oprea1_814806SCHEMBL442779SCHEMBL788815orb3029629SCHEMBL3483442SCHEMBL27570526

데이터베이스 식별자

CAS: 24673-56-1
PubChem CID: 600591
DTXSID: DTXSID80344939
ChEBI: CHEBI:194918
EC Number: 674-127-0
Nikkaji: J683.575I

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 50.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 214

물리화학적 성질

녹는점: 194 · 194-197 °C (lit.)
끓는 점: 328.7 · 328.7±22.0 °C(Predicted)
밀도: 1.303 · 1.303±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 2.87 · 2.87±0.30(Predicted)
색상: 베이지색
BRN: 132104 · 132104
InChI: InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
InChIKey: YMZTUCZCQMQFMK-UHFFFAOYSA-N
SMILES: O1C2=CC=CC=C2C(C)=C1C(O)=O

화학적 성질

beige powder

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 (66.7%): 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)

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

안전 데이터

wgk: 3
HS 번호: 29329990
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야

용도3-Methylbenzofuran-2-carboxylic Acid is a benzofuran based acid used in the preparation of matrix metalloproteinase (MMP) inhibitors for the treatment of osteoarthritis.

일반 설명3-Methylbenzofuran-2-carboxylic acid is a benzofuran derivative. It undergoes palladium-catalyzed cross-coupling reaction with 4-iodoanisole and diphenyliodonium triflate under different reaction conditions to form the corresponding biaryl.