메틸3-니트로-4-히드록시벤조에이트

Benzoic acid, 4-hydroxy-3-nitro-, methyl ester

HCID 66835CAS 99-42-3

부분 구조 검색 유사 구조 찾기

기본 정보

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

이름 및 식별자

우선 이름: Benzoic acid, 4-hydroxy-3-nitro-, methyl ester
IUPAC: methyl 4-hydroxy-3-nitrobenzoate
현지명: 메틸3-니트로-4-히드록시벤조에이트
영어명: Methyl 3-nitro-4-hydroxybenzoate
분자식: C8H7NO5
분자량: 197.14

이름 및 동의어

Methyl 4-hydroxy-3-nitrobenzoate4-Hydroxy-3-nitrobenzoic acid methyl esterBenzoic acid, 4-hydroxy-3-nitro-, methyl esterEINECS 202-755-3NSC 28667BRN 2115197DTXSID70591973-10-00-00378 (Beilstein Handbook Reference)RefChem:566016DTXCID5049106202-755-399-42-3

이름 더 보기

메틸3-니트로-4-히드록시벤조에이트AURORA 6897RARECHEM AL BF 0172TIMTEC-BB SBB000362Methyl 3-nitro-4-hydroMethyl3-Nitro-4-HydroBenzoateMethyl 4-Hydro-3-Nitrobenzoate3-nitro-4-hydroxymethylbenzoate

Methyl 3-nitro-4-hydroxybenzoateMFCD00014695NSC-28667Methyl 3-nitro-4-hydroxy toluateMethyl4-Hydroxy-3-nitrobenzoate3-NITRO-4-HYDROXYBENZOIC ACID METHYL ESTERDVQ75MEJ5YSCHEMBL531728

데이터베이스 식별자

CAS: 99-42-3
PubChem CID: 66835
DTXSID: DTXSID7059197
UNII: DVQ75MEJ5Y
EC Number: 202-755-3
Nikkaji: J182.132F

물성

구조 계산 물성

XLogP: 1.7
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

물리화학적 성질

녹는점: 74 · 74-76°C
끓는 점: 346.25 °C · 346.25°C (rough estimate)
밀도: 1.2569 · 1.2569 (rough estimate)
굴절률: 1.4476 · 1.4476 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 5.38 · 5.38±0.14(Predicted)
물리적 상태: 고체
색상: 노란색
BRN: 2115197 · 2115197
NIST: -4 · Methyl-4-hydroxy-3-nitrobenzoate(99-42-3)
EPA: 4 · Benzoic acid, 4-hydroxy-3-nitro-, methyl ester (99-42-3)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

유해성 정보

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

규제 정보

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

안전 데이터

tsca: TSCA listed
rtecs: DH2528400
HS 번호: 2918300090
risk_code: 36/37/38
safety_code: 26-36/37/39

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-hydroxy-3-nitro-, methyl ester: ACTIVE

응용 분야

용도4-alkoxy-3-nitrobenzoic acids were obtained by the alkylation of methyl 4-hydroxy-3-nitrobenzoate with corresponding n-alkylbromides in 3-pentanone.