CAS 29682-14-2 Methyl 5-nitropicolinate (HCID 12457882)

기본 정보

CAS: 29682-14-2
표준 SMILES: COC(=O)c1ccc([N+](=O)[O-])cn1
InChIKey: WBJDJRHSHXTRAT-UHFFFAOYSA-N
분자식: C7H6N2O4
평균 분자량: 182.13 g/mol
단동위원소 질량: 182.03275667

이름 및 식별자

우선 이름: Methyl 5-nitropicolinate
IUPAC: methyl 5-nitropyridine-2-carboxylate
영어명: Methyl 5-nitro-2-pyridinecarboxylate
분자식: C7H6N2O4
분자량: 182.13

이름 및 동의어

Methyl 5-nitropicolinateRefChem:817152800-855-729682-14-2methyl 5-nitropyridine-2-carboxylateMethyl 5-nitro-2-pyridinecarboxylateMFCD090627402-Pyridinecarboxylic acid, 5-nitro-, methyl esterDTXSID604990575-nitro-pyridine-2-carboxylic acid methyl esterGS-5003SB10169

이름 더 보기

Methyl 5-nitro-pyridine-2-carboxylate5-Nitropyridine-2-carboxylic acid methyl esterMethyl 5-nitro-2-pyridinecarboxylate ISO 9001：2015 REACH

CS-00618675-Nitro-2-pyridinecarboxylic acid methyl esterAMY10225SCHEMBL1403615SCHEMBL7408489CHEMBL2022009SCHEMBL302327415-nitro-2-methoxycarbonylpyridine

데이터베이스 식별자

CAS: 29682-14-2
PubChem CID: 12457882
DTXSID: DTXSID60499057
ChEMBL: CHEMBL2022009
EC Number: 800-855-7
Nikkaji: J149.536D

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 85 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 213

물리화학적 성질

녹는점: 150 · 150-153 °C
끓는 점: 340.2 · 340.2±27.0 °C(Predicted)
밀도: 1.375 · 1.375±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -2.34 · -2.34±0.10(Predicted)
InChI: InChI=1S/C7H6N2O4/c1-13-7(10)6-3-2-5(4-8-6)9(11)12/h2-4H,1H3
InChIKey: WBJDJRHSHXTRAT-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=C([N+]([O-])=O)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.