O-톨일 아이소사이아네이트

2-Tolyl isocyanate

HCID 69194CAS 614-68-6

기본 정보

표준 SMILES: Cc1ccccc1N=C=O
InChIKey: VAYMIYBJLRRIFR-UHFFFAOYSA-N
분자식: C8H7NO
평균 분자량: 133.15 g/mol
단동위원소 질량: 133.05276384

개요

2-tolyl isocyanate is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has a role as a hapten. It is a member of toluenes and a member of isocyanates.

이름 및 식별자

우선 이름: 2-Tolyl isocyanate
IUPAC: 1-isocyanato-2-methylbenzene
현지명: O-톨일 아이소사이아네이트
영어명: 2-Methylphenyl isocyanate
분자식: C8H7NO
분자량: 133.15

이름 및 동의어

o-Tolyl isocyanate2-Methylphenyl isocyanate1-Isocyanato-2-methylbenzene2-Tolyl isocyanateBenzene, 1-isocyanato-2-methyl-2-methylphenylisocyanate2-toluene isocyanateEINECS 210-389-0AI3-28255DTXSID7052286CHEBI:60099VAYMIYBJLRRIFR-UHFFFAOYSA-

이름 더 보기

O-톨일 아이소사이아네이트o-tmio-Tolyl isocyo-Tolyl isocyanao-Tolylcarbonimideo-tolueneisocyanateo-Toluene isocyanateisocyanatedeo-toluene

RefChem:89486DTXCID7030858210-389-0InChI=1/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3Isocyanic acid, o-tolyl ester (7CI,8CI)VAYMIYBJLRRIFR-UHFFFAOYSA-N614-68-6o-tolylisocyanate

데이터베이스 식별자

CAS: 614-68-6
PubChem CID: 69194
DTXSID: DTXSID7052286
ChEBI: CHEBI:60099
EC Number: 210-389-0
Nikkaji: J45.638A

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 149

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 185 °C · 185 °C (lit.)
밀도: 1.074 g/mL · 1.074 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.535(lit.)
인화점: 198 °F · 198 °F
물리적 상태: 액체
색상: 무색투명~연황색
수용성: 물에서 가수분해됩니다.
BRN: 507985 · 507985
InChI: 1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
InChIKey: VAYMIYBJLRRIFR-UHFFFAOYSA-N
SMILES: Cc1ccccc1N=C=O
NIST: 1 · Benzene, 1-isocyanato-2-methyl-(614-68-6)
EPA: o-Tolyl isocyanate (614-68-6)

화학적 성질

clear colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (77.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 109 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 (77.1%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DA3678333
ridadr: UN 2206 6.1/PG 2
HS 번호: 29299010
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi
safety_code: 23-26-45-36/37/39
포장분류: II
위험 등급: 6.1
기존화학 물질: 2003-3-2498
F 고인화성물질: 19-21
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1-isocyanato-2-methyl-: INACTIVE

응용 분야

용도o-Tolyl Isocyanate is a reagent used in the synthesis of beta-lactams with a 4-alkylidene side chain attached which displays antibacterial activity.