Benzoic acid, 2-fluoro-, methyl ester

HCID 67854

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 394-35-4
표준 SMILES: COC(=O)c1ccccc1F
InChIKey: QAFJIJWLEBLXHH-UHFFFAOYSA-N
분자식: C8H7FO2
평균 분자량: 154.14 g/mol
단동위원소 질량: 154.04300768

이름 및 식별자

우선 이름: Benzoic acid, 2-fluoro-, methyl ester
IUPAC: methyl 2-fluorobenzoate
영어명: Methyl 2-fluorobenzoate
분자식: C8H7FO2
분자량: 154.14

이름 및 동의어

Methyl 2-fluorobenzoate394-35-4Methyl o-fluorobenzoateBenzoic acid, 2-fluoro-, methyl estero-Fluorobenzoic acid, methyl esterX3G278U4YTBenzoic acid, o-fluoro-, methyl esterEINECS 206-894-0NSC 96624NSC-96624DTXSID1059941RefChem:565542

이름 더 보기

RARECHEM AL BF 0016METHYL 2-FLUOROBENZOMETHYL 2-FLUOROBENZOATMethyl2-fluorobenzoate,98%Methyl 2-fluorobenzoate 98%Methyl 2-fluorobenzoic acid2-fluoro-benzoicacimethylester

DTXCID7039628206-894-0methyl-2-fluorobenzoate2-Fluorobenzoic Acid Methyl EsterMFCD00017913UNII-X3G278U4YT2-Fluorobenzoic acid, methyl esterCS-W018052

데이터베이스 식별자

CAS: 394-35-4
PubChem CID: 67854
DTXSID: DTXSID1059941
UNII: X3G278U4YT
EC Number: 206-894-0
Nikkaji: J208.523B

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

LogP1.82

물리화학적 성질

녹는점: 93 °C · 93°C
끓는 점: 109 · 109-110 °C/35 mmHg (lit.)
밀도: 1.21 g/mL · 1.21 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.502(lit.)
인화점: 201 °F · 201 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
Specific Gravity: 1.21 · 1.210
색상: 무색 내지 거의 무색
BRN: 1862493 · 1862493
InChI: InChI=1S/C8H7FO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKey: QAFJIJWLEBLXHH-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC=C1F
EPA: 2 · Benzoic acid, 2-fluoro-, methyl ester (394-35-4)

화학적 성질

Colorless liquid

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 7 reports by companies from 3 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
tsca: TSCA listed
ridadr: UN3272
HS 번호: 29163990
risk_code: 36/38
hazard_code: T,Xi
safety_code: 26-36/37/39-37
포장분류: III
위험 등급: 3
위험 참고 사항: Toxic
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2-fluoro-, methyl ester: ACTIVE

응용 분야 · 2건

용도Methyl 2-fluorobenzoate may be used to synthesize 2-fluoro-α-methylstyrene and 2-fluorophenyldiphenylmethanol.

일반 설명Methyl 2-fluorobenzoate is an ortho-halogen-substituted methyl benzoate ester. It reacts with hydrazide to afford 2-fluorobenzoic hydrazide. Methyl 2-fluorobenzoate undergoes enzymatic dihydroxylation via the whole-cell fermentation in the presence of Escherichia coli JM109 (pDTG601A) to afford a diol.