Methyl 2,4-Difluorobenzoate

HCID 2782897

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기본 정보

CAS: 106614-28-2
표준 SMILES: COC(=O)c1ccc(F)cc1F
InChIKey: YQUHULOBTDYMAG-UHFFFAOYSA-N
분자식: C8H6F2O2
평균 분자량: 172.13 g/mol
단동위원소 질량: 172.03358587

이름 및 식별자

우선 이름: Methyl 2,4-Difluorobenzoate
IUPAC: methyl 2,4-difluorobenzoate
영어명: METHYL 2,4-DIFLUOROBENZOATE
분자식: C8H6F2O2
분자량: 172.13

이름 및 동의어

Methyl 2,4-difluorobenzoate106614-28-2Benzoic acid, 2,4-difluoro-, methyl esterYQUHULOBTDYMAG-UHFFFAOYSA-DTXSID30382341RefChem:157221DTXCID60333366600-756-7InChI=1/C8H6F2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3MFCD030937992,4-Difluorobenzoic Acid Methyl Ester2,4-difluoro-benzoic acid methyl ester

이름 더 보기

2,3-difluoro-4-methylbenzoateRARECHEM AL BF 0213Methyl2,4-Difluorobenzoate>Methyl 2,4-difluorobenzoate 97%Methyl 2,4-difluorobenzoate ,97%

Methyl 2,4-difluoro benzoatemethyl-2,4-difluorobenzoateEJ9VNB43AGmethyl 2,4-diflourobenzoateSCHEMBL523258SCHEMBL3085142SCHEMBL6968044SCHEMBL26131904

데이터베이스 식별자

CAS: 106614-28-2
PubChem CID: 2782897
DTXSID: DTXSID30382341
UNII: EJ9VNB43AG
EC Number: 600-756-7
Nikkaji: J2.070.414D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

끓는 점: 128 · 128-129 °C (lit.)
밀도: 1.384 g/mL · 1.384 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.4840(lit.)
인화점: 180 °F · 180 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: Colorless to Light yellow to Light orange
InChI: InChI=1S/C8H6F2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
InChIKey: YQUHULOBTDYMAG-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(F)C=C1F

화학적 성질

Colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.3%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 22-37/38-41
hazard_code: Xn,Xi
safety_code: 26-36/37/39
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Methyl 2,4-Difluorobenzoate is a reagent used in the synthesis of pharmaceuticals. Used in the design and synthesis of integrin αvβ3 antagonists displaying antiplatelet activity.