2,6-Xylyl isothiocyanate

HCID 87976CAS 19241-16-8

기본 정보

표준 SMILES: Cc1cccc(C)c1N=C=S
InChIKey: UULUECCNPPJFBU-UHFFFAOYSA-N
분자식: C9H9NS
평균 분자량: 163.24 g/mol
단동위원소 질량: 163.04557029

이름 및 식별자

우선 이름: 2,6-Xylyl isothiocyanate
IUPAC: 2-isothiocyanato-1,3-dimethylbenzene
영어명: 2,6-Dimethylphenyl isothiocyanate
분자식: C9H9NS
분자량: 163.24

이름 및 동의어

Benzene, 2-isothiocyanato-1,3-dimethyl-2,6-Xylyl isothiocyanateTIM0LV0QKNEINECS 242-906-0NSC-172978DTXSID90172826NSC 1729781-ISOTHIOCYANATO-2,6-DIMETHYLBENZENEXYLAZINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]2,6-DIMETHYLPHENYL ISOTHIOCYANATE [USP IMPURITY]XYLAZINE HYDROCHLORIDE IMPURITY C (EP IMPURITY)2,6-DIMETHYLPHENYL ISOTHIOCYANATE (USP IMPURITY)

이름 더 보기

Xylazine Hydrochloride Impurity C2,6-Dimethylphenyl-1-isothiocyanateIsothiocyanic acid, 2,6-xylyl esterXylazine Hydrochloride EP Impurity C2,6-Dimethylphenyl isothiocyate, 98%2,6-Dimethylphenyl isothiocyanate 98%2,6-Dimethylphenyl isothiocyanate,98%

RefChem:445878DTXCID7095317242-906-02,6-Dimethylphenyl isothiocyanate19241-16-82-Isothiocyanato-1,3-dimethylbenzene2,6-dimethylphenylisothiocyanateMFCD00038715

데이터베이스 식별자

CAS: 19241-16-8
PubChem CID: 87976
DTXSID: DTXSID90172826
UNII: TIM0LV0QKN
EC Number: 242-906-0
Nikkaji: J242.747H

물성

구조 계산 물성

XLogP: 4.1
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 162

물리화학적 성질

끓는 점: 247 °C · 247 °C (lit.)
밀도: 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.627(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
Specific Gravity: 1.085 · 1.085
수용성: 물에서 가수분해됩니다.
BRN: 637195 · 637195
InChI: InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
InChIKey: UULUECCNPPJFBU-UHFFFAOYSA-N
SMILES: C1(C)=CC=CC(C)=C1N=C=S

화학적 성질

clear light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzene, 2-isothiocyanato-1,3-dimethyl-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: 2810
HS 번호: 29309090
risk_code: 22-36/37/38-43
hazard_code: Xn,C,Xi
safety_code: 26-36
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도2,6-Dimethylphenyl isocyanate has been used in the preparation of derivatized β-cyclodextrins, used as chiral stationary phase in normal-phase liquid chromatography, tris( 2,6-dimethylphenylimido)methylrhenium (VII), 1-(2-isopropylphenyl)-3-(2,6-dimethylphenyl)urea.