3-Methylpyridine-2-carbonitrile

HCID 819928CAS 20970-75-6

기본 정보

표준 SMILES: Cc1cccnc1C#N
InChIKey: WBXZCDIZXWDPBL-UHFFFAOYSA-N
분자식: C7H6N2
평균 분자량: 118.14 g/mol
단동위원소 질량: 118.05309819

이름 및 식별자

우선 이름: 3-Methylpyridine-2-carbonitrile
IUPAC: 3-methylpyridine-2-carbonitrile
영어명: 3-Methylpicolinonitrile
분자식: C7H6N2
분자량: 118.14

이름 및 동의어

3-Methylpyridine-2-carbonitrile2-Pyridinecarbonitrile, 3-methyl-3-methyl-2-pyridinecarbonitrileDTXSID60943262RefChem:504331DTXCID401776076244-131-3EINECS 244-131-32-Cyano-3-methylpyridine20970-75-63-MethylpicolinonitrileMFCD00190585

이름 더 보기

2-Hydroxy-6-bromopyridine2-Cyanopicoline2-Cyano-3-methyL2-Cyano-B-picoline3-MethylpicolinonitrCyano-3-methylpyridine

2-Cyano-3-picoline2-CYANO-3-METHYL-PYRIDINE3-methyl-pyridine-2-carbonitrileBBL011525AKOS005216045CS-W016588BP-11859TS-01608

데이터베이스 식별자

CAS: 20970-75-6
PubChem CID: 819928
DTXSID: DTXSID60943262
EC Number: 244-131-3、924-215-2
Nikkaji: J225.370D

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 36.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 133

물리화학적 성질

녹는점: 83 · 83-87 °C(lit.)
끓는 점: 141 °C · 141°C 38mm
밀도: 1.1151 · 1.1151 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
인화점: 115 °C · 115°C
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): -0.03 · -0.03±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 라이트 베이지
BRN: 112001 · 112001
InChI: 1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
InChIKey: WBXZCDIZXWDPBL-UHFFFAOYSA-N
SMILES: Cc1cccnc1C#N

화학적 성질

light beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (12.1%): 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 58 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (12.1%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29333999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-36/37
포장분류: III
위험 등급: 6.1
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Methylpicolinonitrile is a useful chemical reagent. It has been used in the synthesis of, triazolo[1,5-c]pyrimidines as potential antiasthma agents; s-tetrazine derivatives as anti-tumor agents.