5-Methylpicolinonitrile

HCID 74183CAS 1620-77-5

기본 정보

표준 SMILES: Cc1ccc(C#N)nc1
InChIKey: LIEQVZZZYLHNRH-UHFFFAOYSA-N
분자식: C7H6N2
평균 분자량: 118.14 g/mol
단동위원소 질량: 118.05309819

이름 및 식별자

우선 이름: 5-Methylpicolinonitrile
IUPAC: 5-methylpyridine-2-carbonitrile
영어명: 2-Cyano-5-methylpyridine
분자식: C7H6N2
분자량: 118.14

이름 및 동의어

2-cyano-5-methylpyridine5-methylpicolinonitrile5-Methylpyridine-2-carbonitrile2-Pyridinecarbonitrile, 5-methyl-5-Methyl-2-pyridinecarbonitrile5-methyl-2-cyanopyridineBTZ4BG8Z8DDTXSID20167285RefChem:198958DTXCID50897761620-77-55-Methyl-pyridine-2-carbonitrile

이름 더 보기

5-Methypicolinonitrile-pyridine-2-carbonitriL2-Cyano-5-methylpyridine >2-Cyano-5-methylpyridine ,97%5-Methylpyridin-2-carbonitrile

MFCD062008306-Cyano-3-picoline2-CYANO-5-PICOLINEEINECS 216-589-45-methyl picolinonitrileUNII-BTZ4BG8Z8D5-methyl-2-cyano-pyridineSCHEMBL81947

데이터베이스 식별자

CAS: 1620-77-5
PubChem CID: 74183
DTXSID: DTXSID20167285
UNII: BTZ4BG8Z8D
EC Number: 216-589-4
Nikkaji: J195.246C

물성

구조 계산 물성

XLogP: 1.4
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: 73 · 73-75°C
끓는 점: 140 °C/20mmHg · 140°C/20mmHg(lit.)
밀도: 1.08 · 1.08±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): -0.03 · -0.03±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C7H6N2/c1-6-2-3-7(4-8)9-5-6/h2-3,5H,1H3
InChIKey: LIEQVZZZYLHNRH-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(C)C=C1

화학적 성질

Light yellow Cryst

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (20%): 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, 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (20%)

안전 데이터

ridadr: 3439
HS 번호: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
포장분류: Ⅲ
위험 등급: 6.1

화학 및 산업

응용 분야

용도2-Cyano-5-methylpyridine (5-methylpicolinonitrile) is a methylpyridine analogue mainly used as a raw material or intermediate component in organic synthesis. It is used in the synthesis of 5-Methylpicolinaldehyde and its derivatives.