2-Chloro-4,6-dimethyl-3-pyridinecarbonitrile

HCID 223261

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 14237-71-9
표준 SMILES: Cc1cc(C)c(C#N)c(Cl)n1
InChIKey: RETJKTAVEQPNMH-UHFFFAOYSA-N
분자식: C8H7ClN2
평균 분자량: 166.61 g/mol
단동위원소 질량: 166.0297759

이름 및 식별자

우선 이름: 2-Chloro-4,6-dimethyl-3-pyridinecarbonitrile
IUPAC: 2-chloro-4,6-dimethylpyridine-3-carbonitrile
영어명: 2-Chloro-3-cyano-4,6-dimethylpyridine
분자식: C8H7ClN2
분자량: 166.61

이름 및 동의어

2-chloro-4,6-dimethyl-3-pyridinecarbonitrileRefChem:468790625-186-614237-71-92-Chloro-4,6-dimethylnicotinonitrile2-Chloro-3-cyano-4,6-dimethylpyridine2-Chloro-4,6-dimethylpyridine-3-carbonitrileMFCD000516762-CHLORO-4,6-DIMETHYL-NICOTINONITRILENSC-107322-chloro-4,6-dimethyl-pyridine-3-carbonitrile3-Pyridinecarbonitrile, 2-chloro-4,6-dimethyl-

이름 더 보기

EOS-60842AKOS BC-3128BUTTPARK 59\40-61AKOS BBS-00002510IFLAB-BB F1371-0162Opicapone Impurity 206-diMethylnicotinonitrile2-Chloro-3-cyano-4,6-dimethylpyridine,98%

NSC107328V4PET5LNGMLS000417104SCHEMBL318407CHEMBL1519270SCHEMBL29420807DTXSID50278939HMS1646O06

데이터베이스 식별자

CAS: 14237-71-9
PubChem CID: 223261
DTXSID: DTXSID50278939
ChEMBL: CHEMBL1519270
UNII: 8V4PET5LNG
EC Number: 625-186-6
Nikkaji: J266.770C

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 36.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 184

물리화학적 성질

녹는점: 98 · 98-99°C
끓는 점: 305.3 · 305.3±37.0 °C(Predicted)
밀도: 1.22 · 1.22±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): -0.41 · -0.41±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 131348 · 131348
InChI: InChI=1S/C8H7ClN2/c1-5-3-6(2)11-8(9)7(5)4-10/h3H,1-2H3
InChIKey: RETJKTAVEQPNMH-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(C)=CC(C)=C1C#N

화학적 성질

White to brown solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (87%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 29333990
risk_code: 36/37/38-41-37/38-25
hazard_code: Xi,T
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects