2-플루오로-5-메틸벤조산

2-Fluoro-5-methylbenzoic acid

HCID 242829

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 321-12-0
표준 SMILES: Cc1ccc(F)c(C(=O)O)c1
InChIKey: UREMNBHWTNQTMS-UHFFFAOYSA-N
분자식: C8H7FO2
평균 분자량: 154.14 g/mol
단동위원소 질량: 154.04300768

이름 및 식별자

우선 이름: 2-Fluoro-5-methylbenzoic acid
IUPAC: 2-fluoro-5-methylbenzoic acid
현지명: 2-플루오로-5-메틸벤조산
영어명: 2-Fluoro-5-methylbenzoic acid
분자식: C8H7FO2
분자량: 154.14

이름 및 동의어

2-Fluoro-5-methylbenzoic acid321-12-0DTXSID40287616RefChem:260998DTXCID40238764630-028-4InChI=1/C8H7FO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,112-Fluoro-5-methylbenzoicacid2-Fluoro-5-Methyl-Benzoic Acid6-Fluoro-m-toluic AcidMFCD000928192-Fluoro-5-methyl benzoic acid

이름 더 보기

2-플루오로-5-메틸벤조산RARECHEM AL BO 13542-Fluoro-5-methylbenzoicAcid>Benzoic acid, 2-fluoro-5-methyl-2-Fluoro-5-Methylbenzoic Acid, 97+%6-Fluoro-m-toluic acid, 3-Carboxy-4-fluorotoluene

2-Fluoro-5-methylbenzoic acid, 99%AC-3976FS-1346SY016924F0426Z732710380NSC51779A5779

데이터베이스 식별자

CAS: 321-12-0
PubChem CID: 242829
DTXSID: DTXSID40287616
EC Number: 630-028-4
Nikkaji: J1.410.831I

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 158

물리화학적 성질

녹는점: 160 · 160-162 °C (lit.)
끓는 점: 259.2 · 259.2±20.0 °C(Predicted)
밀도: 1.258 · 1.258±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.34 · 3.34±0.10(Predicted)
색상: 흰색에서 밝은 노란색
InChI: 1S/C8H7FO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: UREMNBHWTNQTMS-UHFFFAOYSA-N
SMILES: Cc1ccc(F)c(c1)C(O)=O

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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-24/25
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명2-Fluoro-5-methylbenzoic acid, an aryl fluorinated building block, is a fluorobenzoic acid derivative. It is formed as major product during the deprotonation of metallated fluorotoluenes by reacting with superbases.