2-Amino-4,5-difluorobenzoic acid

HCID 735965CAS 83506-93-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1cc(F)c(F)cc1C(=O)O
InChIKey: DGOZIZVTANAGCA-UHFFFAOYSA-N
분자식: C7H5F2NO2
평균 분자량: 173.12 g/mol
단동위원소 질량: 173.02883484

개요

structure in first source

이름 및 식별자

우선 이름: 2-Amino-4,5-difluorobenzoic acid
IUPAC: 2-amino-4,5-difluorobenzoic acid
영어명: 2-Amino-4,5-difluorobenzoic acid
분자식: C7H5F2NO2
분자량: 173.12

이름 및 동의어

2-Amino-4,5-difluorobenzoic acid83506-93-8DTXSID60352890RefChem:851502A45DFBADTXCID70303954627-164-14,5-Difluoroanthranilic acidMFCD00077509Benzoic acid, 2-amino-4,5-difluoro-SCHEMBL2227334,5-difluoro anthranilic acid

이름 더 보기

BUTTPARK 49\07-412-Amino-4,5-difluoro4,5-DifluoroanthranilicAcid>2-AMINO-4,5-DIFLUOROBENZOIC ACIDBenzoicacid, 2-aMino-4,5-difluoro-2-Amino-4,5-difluorobenzoic acid,4,5-Difluoroanthranilic2-Carboxy-4,5-difluoroaniline, 4,5-Difluoroanthranilic acid2-Amino-4,5-difluorobenzoic acid,4,5-Difluoroanthranilic acid4,5-difluoroanthranilic acid (2-amino-4,5-difluorobenzoic acid)

2-amino-4,5-difluoro benzoic acid4,5-Difluoroanthranilic acid, 97%CX1067AKOS005064043AC-3213BS-3943SY004952D4063

데이터베이스 식별자

CAS: 83506-93-8
PubChem CID: 735965
DTXSID: DTXSID60352890
EC Number: 627-164-1
Nikkaji: J510.176J

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 188

물리화학적 성질

녹는점: 181 · 181-185 °C
끓는 점: 326.8 · 326.8±42.0 °C(Predicted)
밀도: 1.536 · 1.536±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 4.54 · 4.54±0.10(Predicted)
물리적 상태: 액체
색상: 무색투명~연노랑
BRN: 2834162 · 2834162
주요 응용: 펩타이드 합성
InChI: 1S/C7H5F2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)
InChIKey: DGOZIZVTANAGCA-UHFFFAOYSA-N
SMILES: Nc1cc(F)c(F)cc1C(O)=O

화학적 성질

Beige solid

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 47 reports by companies from 7 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: 29224999
risk_code: 36/37/38-36-26
hazard_code: Xi
safety_code: 26-36-36/37/38
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-Amino-4,5-difluorobenzoic acid is a benzoic acid derivative used as an intermediate in icotinib. icotinib is an effective and highly selective oral epidermal growth factor receptor tyrosine kinase inhibitor (EGFR-TKI) for the treatment of patients with advanced non-small-cell lung cancer (NSCLC) who have failed prior chemotherapy.