Methyl 2-hydroxy-3-nitrobenzoate

HCID 596904CAS 22621-41-6

기본 정보

표준 SMILES: COC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey: NIBVYEHAFBEVFI-UHFFFAOYSA-N
분자식: C8H7NO5
평균 분자량: 197.14 g/mol
단동위원소 질량: 197.03242232

이름 및 식별자

우선 이름: Methyl 2-hydroxy-3-nitrobenzoate
IUPAC: methyl 2-hydroxy-3-nitrobenzoate
영어명: METHYL 2-HYDROXY-3-NITROBENZOATE
분자식: C8H7NO5
분자량: 197.14

이름 및 동의어

Methyl 2-hydroxy-3-nitrobenzoateBenzoic acid, 2-hydroxy-3-nitro-, methyl esterDTXSID50344441RefChem:814458DTXCID60295516681-822-2923-922-322621-41-6Methyl 3-nitrosalicylateMFCD002722632-hydroxy-3-nitrobenzoic acid methyl ester3-Nitrosalicylic acid methyl ester

이름 더 보기

RARECHEM AL BF 02723-Nitromethyl salicylateMethyl 2-hydroxy-3-benzoateMethyl 3-nitrosalicylate,98%Methy-2-hydroxy-3-nitrobenzoateMethyl 3-nitrosalicylate, 98% 5GR2-methoxycarbonyl-6-nitrophenolateMethyl 2-hydroxy-3-nitrobenzoate, 98%,

Methyl-3-nitrosalicylatmethyl-m-nitrosalicylate2-hydroxy-3-nitro-benzoic acid methyl esterMethyl 2-hydroxy-3-nitro-benzoateSY005031EN300-192491Z1255383410Salicylic acid, 3-nitro-, methyl ester

데이터베이스 식별자

CAS: 22621-41-6
PubChem CID: 596904
DTXSID: DTXSID50344441
EC Number: 681-822-2、923-922-3
Nikkaji: J102.234B

물성

구조 계산 물성

XLogP: 1.9
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: 127 · 127-132 °C
끓는 점: 263.9 · 263.9±20.0 °C(Predicted)
밀도: 1.432 · 1.432±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 6.85 · 6.85±0.24(Predicted)
물리적 상태: 결정성 분말
색상: 노란색
InChI: InChI=1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(7(5)10)9(12)13/h2-4,10H,1H3
InChIKey: NIBVYEHAFBEVFI-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC([N+]([O-])=O)=C1O

화학적 성질

yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (20%)

안전 데이터

HS 번호: 29189990
risk_code: 36/37/38-22
hazard_code: Xn
safety_code: 37/39-26

화학 및 산업

응용 분야

용도3-Nitrosalicylic Acid Methyl Ester is an derivative of 3-Nitrosalicylic acid (N520905), which has been shown to bind to Molybdenum to impart fertility to soil and water and is a key element in the activity of nitrogenase.