기본 정보
- 표준 SMILES
COC(=O)c1ccc(N)cc1- InChIKey
LZXXNPOYQCLXRS-UHFFFAOYSA-N- 분자식
- C8H9NO2
- 평균 분자량
- 151.16 g/mol
- 단동위원소 질량
- 151.06332853
개요
RN given refers to parent cpd
이름 및 식별자
- 우선 이름
- Methyl 4-aminobenzoate
- IUPAC
- methyl 4-aminobenzoate
- 영어명
- Methyl 4-aminobenzoate
- 분자식
- C8H9NO2
- 분자량
- 151.16
이름 및 동의어
Methyl 4-aminobenzoate619-45-4METHYL P-AMINOBENZOATEBenzoic acid, 4-amino-, methyl ester4-Carbomethoxyaniline4-(Methoxycarbonyl)anilinep-Aminobenzoic acid methyl ester4-(Carbomethoxyl)anilineBenzoic acid, p-amino-, methyl esterAI3-02437GC4GA4E73ENSC-3783
이름 더 보기
Tetracaine Impurity 1benzoicacid,4-amino-,methylesterh-4-abz-omeTIMTEC-BB SBB004063Benzocaine impurity HTetracaine Impurity 4
DTXSID7060704RefChem:816182DTXCID1043176210-598-74-Aminobenzoic acid methyl esterMethyl4-aminobenzoateMFCD00007891Methyl aniline-4-carboxylate
데이터베이스 식별자
- CAS
619-45-4- PubChem CID
- 12082
- DTXSID
DTXSID7060704- ChEMBL
CHEMBL1927048- UNII
- GC4GA4E73E
- EC Number
- 210-598-7
- Nikkaji
- J45.061H
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 52.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 139
실험 및 물리화학적 성질
LogP1.48
물리화학적 성질
- 녹는점
- 110 · 110-111 °C (lit.)
- 끓는 점
- 273.17 °C · 273.17°C (rough estimate)
- 밀도
- 1.2023 · 1.2023 (rough estimate)
- 굴절률
- 1.581 · 1.5810 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 3.82 g/L · 3.82g/L
- 물리적 상태
- 결정 또는 결정성 분말
- 산도 계수 (pKa)
- 1 · pK1:2.38(+1) (25°C)
- 색상
- 흰색에서 베이지색
- 수용성
- 알코올과 에테르에 용해됩니다. 물에 약간 용해됩니다.
- BRN
- 775913 · 775913
- InChI
- 1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3
- InChIKey
- LZXXNPOYQCLXRS-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(N)cc1
- LogP
- 1.37 · 1.370
- NIST
- 4 · Benzoic acid, 4-amino-, methyl ester(619-45-4)
- EPA
- 4 · Benzoic acid, 4-amino-, methyl ester (619-45-4)
화학적 성질
white to beige crystals or crystalline powder
안전 및 규제
GHS 분류
GHS Classification
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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationChemical: Benzoic acid, 4-amino-, methyl ester
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG2900000
- HS 번호
- 29224995
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-36/37/39
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 4-amino-, methyl ester: ACTIVE
응용 분야
용도Methyl 4-aminobenzoate is used in the synthesis of guanidine alkaloids, (±)-martinelline and (±)-martinellic acid by a protic acid catalyzed hetero Diels-Alder coupling reaction with N-Cbz 2-pyrroline. It is also used in organic synthesis and acts as a dye intermediate. Further, it is used to prepare 4-(2-methyl-4-oxo-4H-quinazolin-3-yl)-benzoic acid methyl ester by reacting with 2-acetylamino-benzoic acid.
일반 설명The catalytic oxidation of methyl 4-aminobenzoate by hydrogen peroxide was studied.
상·하류 제품 정보
상류 원료
하류 제품
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