3-플루오로-4-메틸벤조산

3-Fluoro-p-toluic acid

HCID 67687CAS 350-28-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(C(=O)O)cc1F
InChIKey: XUQCONCMPCVUDM-UHFFFAOYSA-N
분자식: C8H7FO2
평균 분자량: 154.14 g/mol
단동위원소 질량: 154.04300768

이름 및 식별자

우선 이름: 3-Fluoro-p-toluic acid
IUPAC: 3-fluoro-4-methylbenzoic acid
현지명: 3-플루오로-4-메틸벤조산
영어명: 3-Fluoro-4-methylbenzoic acid
분자식: C8H7FO2
분자량: 154.14

이름 및 동의어

3-Fluoro-4-methylbenzoic acid350-28-73-Fluoro-p-toluic acidEINECS 206-498-83-fluoro-tolic acidDTXSID50188529NSC 56683RefChem:501927DTXCID60111020206-498-8InChI=1/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,113-Fluoro-4-Methyl-Benzoic Acid

이름 더 보기

3-플루오로-4-메틸벤조산RARECHEM AL BO 0761TIMTEC-BB SBB0040343-FFLUORO-4-METHYLBENZOIC ACID3-Fluoro-4-methylbenzoicacid97%3-Fluoro-4-methylbenzoicAcid>Benzoic acid, 3-fluoro-4-methyl-3-Fluoro-4-methylbenzoic acid 97%3-Fluoro-4-Methylbenzoic acid, 97% 2.5GR

BENZOIC ACID, 3-FLUORO-4-METHYL-MFCD000024903-fluoro4-methylbenzoic acidSTL169011BH-0441SY013052F0552AB00443495-03

데이터베이스 식별자

CAS: 350-28-7
PubChem CID: 67687
DTXSID: DTXSID50188529
EC Number: 206-498-8
Nikkaji: J193.814B

물성

구조 계산 물성

XLogP: 1.9
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: 169 · 169-171 °C (lit.)
끓는 점: 203.5 °C · 203.5°C (rough estimate)
밀도: 1.185 · 1.1850 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.03 · 4.03±0.10(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 2574141 · 2574141
InChI: 1S/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: XUQCONCMPCVUDM-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1F)C(O)=O

화학적 성질

white to light yellow crystal 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25-22-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 3-fluoro-4-methyl-: ACTIVE

응용 분야

용도3-Fluoro-4-toluic Acid was used in the synthesis of cyclooxygenase selective and orally active antiinflammatory agents. It was also used to prepare benzamide derivatives as Bcr-Abl kinase inhibitors.

상·하류 제품 정보

상류 원료

4-브로모-2-니트로톨루엔 5-Bromo-2-methylaniline 3-Fluoro-2-methylphenylmagnesium bromid&2-플루오로-p-크실렌 2-Fluoro-4-iodotoluene 4-브로모-2-플로로톨루엔 carbon monoxide 이산화탄소 3-니트로-p-톨루익산 디메틸아닐린 M-니트로-P-톨루이딘

하류 제품

3-플루오로-4-메틸벤질알코올 3-플루오로-4-포밀벤조산 (3-Fluoro-4-methylphenyl)(piperazin-1-yl)methanone hydrochloride

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

연결된 노트

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