2-메틸-3-푸로산

2-Methyl-3-furoic acid

HCID 244756CAS 6947-94-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1occc1C(=O)O
InChIKey: CFGQZVOVFIZRMN-UHFFFAOYSA-N
분자식: C6H6O3
평균 분자량: 126.11 g/mol
단동위원소 질량: 126.03169405

이름 및 식별자

우선 이름: 2-Methyl-3-furoic acid
IUPAC: 2-methylfuran-3-carboxylic acid
현지명: 2-메틸-3-푸로산
영어명: 2-METHYL-3-FUROIC ACID
분자식: C6H6O3
분자량: 126.11

이름 및 동의어

2-methyl-3-furoic acidDTXSID50288452RefChem:475366DTXCID40239599614-978-72-methylfuran-3-carboxylic acid6947-94-02-methyl-3-furancarboxylic acid3-Furancarboxylic acid, 2-methyl-2-Methyl-furan-3-carboxylic acidMFCD000923142-Methyl-3-furioc acid

이름 더 보기

2-메틸-3-푸로산NSC 55881AKOS BBS-00000136TIMTEC-BB SBB004258IFLAB-BB F1901-00762-Methyl-3-furoicacid,98%2-Methyl-3-furoic acid 97%2-Methyl-3-furoic acid, GC 98%

2-METHYL-3-FUROICACID3-Furancarboxylic acid,2-methyl-NSC55881A1EFGSCHEMBL7574492-methylfuran-3-carboxylicacidorb3030330SCHEMBL4732083

데이터베이스 식별자

CAS: 6947-94-0
PubChem CID: 244756
DTXSID: DTXSID50288452
EC Number: 614-978-7
Nikkaji: J957.234A

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 50.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 121

물리화학적 성질

녹는점: 99 · 99-103 °C
끓는 점: 174.21 °C · 174.21°C (rough estimate)
밀도: 1.2048 · 1.2048 (rough estimate)
굴절률: 1.4189 · 1.4189 (estimate)
저장 조건: 2 · 2-8°C
물리적 상태: powder
산도 계수 (pKa): 4.37 · 4.37±0.20(Predicted)
BRN: 112229 · 112229
InChI: InChI=1S/C6H6O3/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)
InChIKey: CFGQZVOVFIZRMN-UHFFFAOYSA-N
SMILES: O1C=CC(C(O)=O)=C1C

화학적 성질

light brown crystalline needles and chunks

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (90.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.