Methyl 3-hydroxy-4-nitrobenzoate

HCID 294866CAS 713-52-0

기본 정보

표준 SMILES: COC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIKey: UEGCRFNWTGYVKX-UHFFFAOYSA-N
분자식: C8H7NO5
평균 분자량: 197.14 g/mol
단동위원소 질량: 197.03242232

이름 및 식별자

우선 이름: Methyl 3-hydroxy-4-nitrobenzoate
IUPAC: methyl 3-hydroxy-4-nitrobenzoate
영어명: Methyl 3-hydroxy-4-nitrobenzoate
분자식: C8H7NO5
분자량: 197.14

이름 및 동의어

methyl 3-hydroxy-4-nitrobenzoateDTXSID60304031RefChem:157484DTXCID90255163676-962-6713-52-0Benzoic acid, 3-hydroxy-4-nitro-, methyl esterMFCD000169973-hydroxy-4-nitrobenzoic acid methyl ester3-hydroxy-4-nitro-benzoic acid methyl estermethyl 3-hydroxy-4-nitro-benzoatemethyl3-hydroxy-4-nitronemzoate

이름 더 보기

TIMTEC-BB SBB002401RARECHEM AL BF 0673Vibegron Impurity 103-HYDROXY-4-NITROMETHYLBENZOATEMethyl3-Hydroxy-4-nitrobenzoate>Methyl3-hydroxy-4-nitrobenzoate,98%4-Nitro-3-hydroxybenzoic acid methyl ester

NSC163972METHYL3-HYDROXY-4-NITROBENZOATEintermediate of LidocaineSCHEMBL2239305-methoxycarbonyl-2-nitrophenolCHEMBL1984852SCHEMBL29433264methyl-3-hydroxy-4-nitrobenzoate

데이터베이스 식별자

CAS: 713-52-0
PubChem CID: 294866
DTXSID: DTXSID60304031
ChEMBL: CHEMBL1984852
EC Number: 676-962-6
Nikkaji: J265.918B

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 92.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 236

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 90 · 90-91°C
끓는 점: 346.4 · 346.4±27.0 °C(Predicted)
밀도: 1.432 · 1.432±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 6.05 · 6.05±0.13(Predicted)
색상: Light yellow to Amber to Dark green
BRN: 2583832 · 2583832

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.