CAS 60468-54-4 alpha-Chloro-2-methyl-3-nitrotoluene (HCID 108947)

기본 정보

CAS: 60468-54-4
표준 SMILES: Cc1c(CCl)cccc1[N+](=O)[O-]
InChIKey: XZNDXQGZPOZITR-UHFFFAOYSA-N
분자식: C8H8ClNO2
평균 분자량: 185.61 g/mol
단동위원소 질량: 185.0243562

이름 및 식별자

우선 이름: alpha-Chloro-2-methyl-3-nitrotoluene
IUPAC: 1-(chloromethyl)-2-methyl-3-nitrobenzene
현지명: 2-메틸-3-니트로벤질클로라이드
영어명: 2-Methyl-3-nitrobenzyl chloride
분자식: C8H8ClNO2
분자량: 185.61

이름 및 동의어

60468-54-41-(chloromethyl)-2-methyl-3-nitrobenzeneBenzene, 1-(chloromethyl)-2-methyl-3-nitro-alpha-Chloro-2-methyl-3-nitrotolueneEINECS 262-249-3DTXSID40209212RefChem:555436DTXCID60131703262-249-32-Methyl-3-nitrobenzyl chlorideMFCD000071652-methyl-3-nitrobenzylchloride

이름 더 보기

2-메틸-3-니트로벤질클로라이드1-Chloromethyl-2-methyl-3-nitrobenzenea1-Chloro-3-nitro-o-xylene3-Methyl-2-nitrobenzyl chloridea-Chloro-2-methyl-3-nitrotoluene2-Methyl-3-nitrobenzylChloride>2-Methyl-3-nitrobenzyl chloride,97%

SCHEMBL9613109F9H65R9XM2-(Chloromethyl)-6-nitrotolueneAKOS009157775CS-W0020232-Methyl-3-nitrobenzyl chloride, 97%M18161-Chloromethyl-2-methyl-3-nitro-benzene

데이터베이스 식별자

CAS: 60468-54-4
PubChem CID: 108947
DTXSID: DTXSID40209212
UNII: 9F9H65R9XM
EC Number: 262-249-3
Nikkaji: J267.384C

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 169

물리화학적 성질

녹는점: 43 · 43-46 °C (lit.)
끓는 점: 299.7 · 299.7±25.0 °C(Predicted)
밀도: 1.2797 · 1.2797 (rough estimate)
굴절률: 1.556 · 1.5560 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 톨루엔에 용해됨
물리적 상태: powder to crystal
색상: 밝은 노란색에서 갈색까지
InChI: InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3
InChIKey: XZNDXQGZPOZITR-UHFFFAOYSA-N
SMILES: C1(CCl)=CC=CC([N+]([O-])=O)=C1C

화학적 성질

yellow-brown chunks

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (92.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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.

유해성 정보

Regulatory InformationBenzene, 1-(chloromethyl)-2-methyl-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (95.2%)；STOT SE 3 (92.9%)

규제 정보

Regulatory InformationBenzene, 1-(chloromethyl)-2-methyl-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard