메틸3-아미노-4-클로로벤조에이트

Methyl 3-Amino-4-chlorobenzoate

HCID 593055CAS 40872-87-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(Cl)c(N)c1
InChIKey: LOCJPOYKBUUVKU-UHFFFAOYSA-N
분자식: C8H8ClNO2
평균 분자량: 185.61 g/mol
단동위원소 질량: 185.0243562

이름 및 식별자

우선 이름: Methyl 3-Amino-4-chlorobenzoate
IUPAC: methyl 3-amino-4-chlorobenzoate
현지명: 메틸3-아미노-4-클로로벤조에이트
영어명: Methyl 3-amino-4-chlorobenzoate
분자식: C8H8ClNO2
분자량: 185.61

이름 및 동의어

Methyl 3-amino-4-chlorobenzoate40872-87-5DTXSID10343910RefChem:157440DTXCID40294986676-158-5LOCJPOYKBUUVKU-UHFFFAOYSA-N3-Amino-4-chlorobenzoic Acid Methyl EsterMFCD034705333-Amino-4-Chlorobenzoic Acid Methylesterbenzoic acid, 3-amino-4-chloro-, methyl estermethyl 3-amino-4-chloro-benzoate

이름 더 보기

메틸3-아미노-4-클로로벤조에이트Methyl 3-Amino-4-chlorobenzeneMETHYL, 4-CHLORO-3-AMINOBENZOATEMethyl3-Amino-4-chlorobenzoate>3-amino-4-chloro-2-methylbenzoateAmino chlorobenzoic acid methyl esterMethyl 3-AMino-4-chlorobenzoate, 98.0%(GC&T

Intedanib Impurity 5METHYL3-AMINO-4-CHLOROBENZOATEGEW7YM92C4SCHEMBL51589IFLab1_001610SCHEMBL30391548Methyl 4-chloro-3-aminobenzoate2-Chloro-5-methoxycarbonylaniline

데이터베이스 식별자

CAS: 40872-87-5
PubChem CID: 593055
DTXSID: DTXSID10343910
UNII: GEW7YM92C4
EC Number: 676-158-5
Nikkaji: J62.006H

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 83 °C · 83 °C
끓는 점: 292.1 · 292.1±20.0 °C(Predicted)
밀도: 1.311 · 1.311±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 1.51 · 1.51±0.10(Predicted)
색상: Pale lemon/gold
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKey: LOCJPOYKBUUVKU-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Cl)C(N)=C1

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.；There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.