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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 140
실험 및 물리화학적 성질
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)
- 물리적 상태
- 가루
- 색상
- 흰색에서 크림색으로
- 냄새
- Pungent odor
- BRN
- 119023 · 119023
- InChI
- InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
- InChIKey
- IBRSSZOHCGUTHI-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC=CC=C1C(O)=O
- LogP
- 0.988 · 0.988
- EPA
- 2 · 2-Chloronicotinic acid (2942-59-8)
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
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
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
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-05892
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도2-Chloronicotinic Acid is used in the preparation of 4-thiazolidinone derivatives and Schiff bases displaying antimicrobial activity.
제조 방법
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.
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