2-클로로니코틴산

2-Chloronicotinic acid

HCID 76258CAS 2942-59-8

기본 정보

표준 SMILES
O=C(O)c1cccnc1Cl
InChIKey
IBRSSZOHCGUTHI-UHFFFAOYSA-N
분자식
C6H4ClNO2
평균 분자량
157.55 g/mol
단동위원소 질량
156.99305605

개요

2-Chloronicotinic acid is a member of pyridines and an aromatic carboxylic acid.

이름 및 식별자

우선 이름
2-Chloronicotinic acid
IUPAC
2-chloropyridine-3-carboxylic acid
현지명
2-클로로니코틴산
영어명
2-Chloronicotinic acid
분자식
C6H4ClNO2
분자량
157.55

이름 및 동의어

2-Chloronicotinic acid2-Chloropyridine-3-carboxylic acid2-Chloro-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 2-chloro-2-Chloro-nicotinic acidNicotinic acid, 2-chloro-3-Carboxy-2-chloropyridineNSC 378NSC-378UNII-93G386213FEINECS 220-937-093G386213F
이름 더 보기
2-클로로니코틴산CHLORONICOTINIC ACID2CLNA2-ChloronicotiAKOS BBS-000042312 - chloro niacinoronicotinic acidRARECHEM AL BO 0287TIMTEC-BB SBB004002
DTXSID9062726EC 220-937-03-PYRIDINECARBOXYLIC ACID,2-CHLOROFLUNIXIN MEGLUMINE IMPURITY A [EP IMPURITY]FLUNIXIN MEGLUMINE IMPURITY A (EP IMPURITY)RefChem:86514DTXCID6037984220-937-0

데이터베이스 식별자

CAS
2942-59-8
PubChem CID
76258
DTXSID
DTXSID9062726
ChEMBL
CHEMBL1505789
ChEBI
CHEBI:194658
UNII
93G386213F
EC Number
220-937-0
Nikkaji
J164C

물성

구조 계산 물성

XLogP
1.3
극성 표면적
50.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
10

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

물리화학적 성질

녹는점
176 · 176-178 °C (dec.)(lit.)
끓는 점
316.8 · 316.8±22.0 °C(Predicted)
밀도
1.47 · 1.470±0.06 g/cm3(Predicted)
저장 조건
2 · 2-8°C
용해도
DMSO, 에틸아세테이트(약간 용해됨)
산도 계수 (pKa)
2.07 · 2.07±0.25(Predicted)

화학적 성질

white to cream powder. MP>175°C (decomposition), insoluble in water, soluble in organic solvents such as benzene and toluene.

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 8.1% (11 of 136) of reports.

Warning

H315 (14.7%): 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 136 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 13-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7352
Hazard Classes and CategoriesSkin Irrit. 2 (14.7%)

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29333999
risk_code
36/37/38
hazard_code
Xi
safety_code
22-24/25-37/39-26-36

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information3-Pyridinecarboxylic acid, 2-chloro-: ACTIVE

응용 분야

용도2-Chloronicotinic Acid is used in the preparation of 4-thiazolidinone derivatives and Schiff bases displaying antimicrobial activity.

제조 방법 · 1건

Chloronicotinic acid was synthesized from nicotinic acid by oxidation by H2O2 and then chlorinationby POCl3 and PCl5 in a yield of 87.5%.Synthesis of 2-chloronicotinic acid: Pour chlorine gas into the mixed solution of phosphorus oxychloride and phosphorus trichloride, control the temperature at about 60°C, until the remaining chlorine gas escapes, cool and add nicotinic acid N-oxide in batches, and heat the mixed solution. The reaction was carried out at 100-105°C for 1-1.5 h, and the reaction mixture was stirred for 30 min after the reaction mixture was transparent, and phosphorus oxychloride was removed under reduced pressure. The obtained residue was cooled to room temperature, and water was added to obtain the finished product of 2-chloronicotinic acid.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山东德信精细化工有限公司18553366272
INTATRADE GmbH+49 3493/605464 · [email protected]

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