2-메틸-4-니트로벤조니트릴98

2-Methyl-4-nitrobenzonitrile

HCID 4346367

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 89001-53-6
표준 SMILES: Cc1cc([N+](=O)[O-])ccc1C#N
InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N
분자식: C8H6N2O2
평균 분자량: 162.15 g/mol
단동위원소 질량: 162.04292744

이름 및 식별자

우선 이름: 2-Methyl-4-nitrobenzonitrile
IUPAC: 2-methyl-4-nitrobenzonitrile
현지명: 2-메틸-4-니트로벤조니트릴98
영어명: 2-METHYL-4-NITROBENZONITRILE 98
분자식: C8H6N2O2
분자량: 162.15

이름 및 동의어

2-Methyl-4-nitrobenzonitrile89001-53-6DTXSID60402182RefChem:263417DTXCID90353037628-087-62-methyl-4-nitro-benzonitrileMFCD03095378Benzonitrile, 2-methyl-4-nitro-SCHEMBL12327892-methyl-4-nitrobenzenecarbonitrile2-Methyl-4-nitrobenzonitrile, 98%

이름 더 보기

2-메틸-4-니트로벤조니트릴984-Cyano-3-methylnitrobenzene2-Methyl-4-nitrobenzenenitrile2-METHYL-4-NITROBENZONITRILE 982-Methyl-4-nitrobenzonitrile 98%4-NITRO-2-METHYLPHENYLACETONITRILE

CL8892AKOS015889429CS-W016119SB39652AC-26100AS-10271M2965EN300-79610

데이터베이스 식별자

CAS: 89001-53-6
PubChem CID: 4346367
DTXSID: DTXSID60402182
ChEMBL: CHEMBL2022893
EC Number: 628-087-6

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 69.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 225

물리화학적 성질

녹는점: 100 · 100-103 °C(lit.)
끓는 점: 329.6 · 329.6±30.0 °C(Predicted)
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
InChI: 1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1C#N)[N+]([O-])=O

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.