1-메틸2-아미노테레프탈레이트

3-Amino-4-(methoxycarbonyl)benzoic acid

HCID 5235500

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 60728-41-8
표준 SMILES: COC(=O)c1ccc(C(=O)O)cc1N
InChIKey: QKOKLMFCKLEFDV-UHFFFAOYSA-N
분자식: C9H9NO4
평균 분자량: 195.17 g/mol
단동위원소 질량: 195.05315777

이름 및 식별자

우선 이름: 3-Amino-4-(methoxycarbonyl)benzoic acid
IUPAC: 3-amino-4-methoxycarbonylbenzoic acid
현지명: 1-메틸2-아미노테레프탈레이트
영어명: 1-Methyl 2-aminoterephthalate
분자식: C9H9NO4
분자량: 195.17

이름 및 동의어

60728-41-83-amino-4-(methoxycarbonyl)benzoic acidDTXSID00412129RefChem:497223DTXCID70362980629-405-61-Methyl 2-Aminoterephthalate2-Aminoterephthalic Acid 1-Methyl Ester3-Amino-4-methoxycarbonylbenzoic AcidMFCD001893743-Amino-4-carbomethoxybenzoic Acid3-amino-4-methoxycarbonyl-benzoic Acid

이름 더 보기

1-메틸2-아미노테레프탈레이트1-Methyl 2-aminotere1-Methyl-2-aminoterephthalate 98%1-Methyl 2-Aminoterephthalate >3-AMINO-4-CARBOMETHOXYBENZOIC ACID2-aminoparabenzenedimethyl formate2-Aminoterephtalic acid methyl ester

1-Methyl2-aminoterephthalateSCHEMBL263573SCHEMBL298677694-carbomethoxy-3-aminobenzoic acid1-Methyl-2-aminoterephthalate, 98%2-Aminoterephthalic acid methyl esterAKOS0158947701-METHYL-2-AMINO-TEREPHTHALATE

데이터베이스 식별자

CAS: 60728-41-8
PubChem CID: 5235500
DTXSID: DTXSID00412129
EC Number: 629-405-6
Nikkaji: J2.517.048B

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 89.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 241

물리화학적 성질

녹는점: 217 · 217-220 °C (lit.)
끓는 점: 394.9 · 394.9±32.0 °C(Predicted)
밀도: 1.373 · 1.373±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, protect from light
용해도: 농축산: 용해성(HCl)(lit.)
산도 계수 (pKa): 3.93 · 3.93±0.10(Predicted)
물리적 상태: powder to crystal
색상: White to Yellow to Green
InChI: 1S/C9H9NO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,10H2,1H3,(H,11,12)
InChIKey: QKOKLMFCKLEFDV-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1N)C(O)=O

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 42 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29224999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-Methyl-2-aminoterephthalate may be used in the following syntheses:triarylphosphine methyl 4-(hydroxymethyl-2-iodobenzoate1-methyl-2-diphenylphosphinoterepthalate

일반 설명1-Methyl-2-aminoterephthalate (3-Amino-4-carbomethoxybenzoic acid, 3-Amino-4-methoxycarbonylbenzoic acid) is the 1-methyl ester of 2-aminoterephthalic acid.