메틸4-아미노-2,3-디플루오로-5-니트로벤조에이트

Benzoic acid, 4-amino-2,3-difluoro-5-nitro-, methyl ester

HCID 2759749

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 284030-58-6
표준 SMILES: COC(=O)c1cc([N+](=O)[O-])c(N)c(F)c1F
InChIKey: HOJFIOHGPQOQBF-UHFFFAOYSA-N
분자식: C8H6F2N2O4
평균 분자량: 232.14 g/mol
단동위원소 질량: 232.02956311

이름 및 식별자

우선 이름: Benzoic acid, 4-amino-2,3-difluoro-5-nitro-, methyl ester
IUPAC: methyl 4-amino-2,3-difluoro-5-nitrobenzoate
현지명: 메틸4-아미노-2,3-디플루오로-5-니트로벤조에이트
영어명: METHYL 4-AMINO-2,3-DIFLUORO-5-NITROBENZOATE
분자식: C8H6F2N2O4
분자량: 232.14

이름 및 동의어

Benzoic acid, 4-amino-2,3-difluoro-5-nitro-, methyl esterRefChem:565954Methyl 4-amino-2,3-difluoro-5-nitrobenzoate284030-58-6MFCD06201870C8H6F2N2O44-amino-2,3-difluoro-5-nitro-benzoic acid methyl estermethyl 4-amino-2,3-difluoro-5-nitro-benzoateMETHYL4-AMINO-2,3-DIFLUORO-5-NITROBENZOATE4-amino-2,3-difluoro-5-nitrobenzoateBinimetinib Impurity 1SCHEMBL670584

이름 더 보기

메틸4-아미노-2,3-디플루오로-5-니트로벤조에이트Methyl 2-amino-2,3-difluoro-5-nitrobenzoateMethyl 4-amino-2,3-difluoro-5-nitro-benzoic acidBenzoic acid,4-aMino-2,3-difluoro-5-nitro-, Methyl ester4-amino-2,3-difluoro-5-nitro-Benzoic acid methyl ester (9CI ACI)Benzoic acid, 4-amino-2,3-difluoro-5-nitro-, methyl ester (9CI, ACI)

4-amino-2,3-difluoro-5-nitrobenzoic acid methyl esterDTXSID80374897HOJFIOHGPQOQBF-UHFFFAOYSA-N4-NITRO-2,3-DIFLUORO-5-NITRO BENZOIC ACID METHYL ESTERCS-M0257AKOS015891393AC-5451AS-33107

데이터베이스 식별자

CAS: 284030-58-6
PubChem CID: 2759749
DTXSID: DTXSID80374897
EC Number: 675-219-3

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 98.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 296

물리화학적 성질

녹는점: 184 · 184-186°C
끓는 점: 402 · 402.0±45.0 °C(Predicted)
밀도: 1.548 · 1.548±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): -5.22 · -5.22±0.25(Predicted)
InChI: InChI=1S/C8H6F2N2O4/c1-16-8(13)3-2-4(12(14)15)7(11)6(10)5(3)9/h2H,11H2,1H3
InChIKey: HOJFIOHGPQOQBF-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC([N+]([O-])=O)=C(N)C(F)=C1F

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.