Methyl 4-aminobenzoate

4-AMINOBENZOIC ACID METHYL ESTER · Tetracaine Impurity 1 · 4-carbomethoxyaniline · p-Aminobenzoic acid methyl ester · benzoicacid,4-amino-,methylester · h-4-abz-ome · TIMTEC-BB SBB004063 · Benzocaine impurity H

https://huagongshe.com/ko/chemical/12082

식별자 및 물리적 특성

CAS No.	619-45-4
분자식	C8H9NO2
평균 분자량	151.16 g/mol
단동위원소 질량	151.06332853 g/mol
SMILES	COC(=O)c1ccc(N)cc1
InChIKey	LZXXNPOYQCLXRS-UHFFFAOYSA-N
PubChem CID	12082
ChEMBL	CHEMBL1927048
EC No.	210-598-7
DTXSID	DTXSID7060704

화학 및 물리적 성질

XLogP	1.4
극성 표면적	52.3
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	11
형식 전하	0
복잡도	139
LogP(분배 계수)	1.48
녹는점	110-111 °C (lit.)
끓는 점	273.17°C (rough estimate)
밀도	1.2023 (rough estimate)
굴절률	1.5810 (estimate)
저장 조건	Keep in dark place,Sealed in dry,Room Temperature
용해도	3.82g/L
물리적 상태	결정 또는 결정성 분말
pKa(산도 계수)	pK1:2.38(+1) (25°C)
색상	흰색에서 베이지색
용해도	알코올과 에테르에 용해됩니다. 물에 약간 용해됩니다.
BRN	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(분배 계수)	1.370
NIST	Benzoic acid, 4-amino-, methyl ester(619-45-4)
EPA	Benzoic acid, 4-amino-, methyl ester (619-45-4)

화학적 성질

white to beige crystals or crystalline powder

안전 및 규제

GHS 분류	WarningH315 (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.
규제 정보	Chemical: Benzoic acid, 4-amino-, methyl ester
Hazard Classes and Categories	Skin Irrit. 2 (100%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	DG2900000
관세 코드	29224995
위험 문구(R)	36/37/38-20/21/22
위험 표시	Xi,Xn
안전 문구(S)	26-37/39-36/37/39
저장 분류	11 - Combustible Solids

용도

Methyl 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 설명

The catalytic oxidation of methyl 4-aminobenzoate by hydrogen peroxide was studied.