6-Nitro-2-toluonitrile

HCID 74669CAS 1885-76-3

기본 정보

표준 SMILES: Cc1cccc([N+](=O)[O-])c1C#N
InChIKey: BOTPDHNZLRJZOO-UHFFFAOYSA-N
분자식: C8H6N2O2
평균 분자량: 162.15 g/mol
단동위원소 질량: 162.04292743

이름 및 식별자

우선 이름: 6-Nitro-2-toluonitrile
IUPAC: 2-methyl-6-nitrobenzonitrile
영어명: 2-Methyl-6-nitrobenzonitrile
분자식: C8H6N2O2
분자량: 162.15

이름 및 동의어

2-Methyl-6-nitrobenzonitrile1885-76-36-Nitro-2-toluonitrileBenzonitrile, 2-methyl-6-nitro-GT87Y8H8FYDTXSID90172205EINECS 217-553-0RefChem:544080DTXCID1094696217-553-06-Nitro-o-tolunitrileMFCD00007266

이름 더 보기

2-Methyl-6-nitrobenzonitrile>2-Methyl-6-nitrobenzonitrile 98%2-methyl-6-nitro-benzenecarbonitrile2-methyl-6-nitrobenzene-1-carbonitrile2-methyl-6-nitrobenzonitrile(SALTDATA: FREE)2-METHYL-6-NITROBENZONITRILE ISO 9001：2015 REACH

2-Cyano-3-methylnitrobenzene2-Methyl-6-nitro-benzonitrile2-cyano-3-nitrotolueneSCHEMBL700631BOTPDHNZLRJZOO-UHFFFAOYSA-AKOS006222742AE-562/43459835FT-0633895

데이터베이스 식별자

CAS: 1885-76-3
PubChem CID: 74669
DTXSID: DTXSID90172205
UNII: GT87Y8H8FY
EC Number: 217-553-0
Nikkaji: J199.708D

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: 108 · 108-110 °C (lit.)
끓는 점: 326.2 · 326.2±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: Light orange to Yellow to Green
InChI: 1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3
InChIKey: BOTPDHNZLRJZOO-UHFFFAOYSA-N
SMILES: Cc1cccc(c1C#N)[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 2926907090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Methyl-6-nitrobenzonitrile was used in the synthesis of 5-arylthiomethyl-2,4-diaminoquinazolines. It was also used as starting reagent in the microwave assisted synthesis of 8-amino-2-methyl-3,4-dihydroisoquinolin-1-one.