2,6-디메틸페닐이소시아네이트

2,6-디메틸페닐이소시아네이트 · 2-이소시아나토-1,3-디메틸2,6-크실릴에스테르 · 2,6-다이메틸페닐 아이소시아네이트 · 2-Isocyanato-1,3-dimethylbenzene · 2,6-Xylyl isocyanate · Adagrasib Impurity 10 · 2,6-DIMETHYLPHENYL ISOCYANATE · Isocyanic acid, 2,6-xylyl ester

https://huagongshe.com/ko/chemical/98787

식별자 및 물리적 특성

CAS No.	28556-81-2
분자식	C9H9NO
평균 분자량	147.17 g/mol
단동위원소 질량	147.06841391 g/mol
SMILES	Cc1cccc(C)c1N=C=O
InChIKey	YQLRKXVEALTVCZ-UHFFFAOYSA-N
PubChem CID	98787
EC No.	628-230-2
DTXSID	DTXSID0067397
현지명	2,6-디메틸페닐이소시아네이트

화학 및 물리적 성질

XLogP	3.5
극성 표면적	29.4
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	1
무거운 원자 수	11
형식 전하	0
복잡도	162
SpringerMaterials Properties	Chemical shift
끓는 점	87-89 °C (12 mmHg)
밀도	1.057 g/mL at 25 °C(lit.)
굴절률	1.5346-1.5366
인화점	86 °C
저장 조건	2-8°C
용해도	클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태	투명한 액체
색상	Colorless to Light orange to Yellow
비중	1.057
BRN	742593
InChI	1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
InChIKey	YQLRKXVEALTVCZ-UHFFFAOYSA-N
SMILES	Cc1cccc(C)c1N=C=O
NIST	2,6-Dimethylphenyl isocyanate(28556-81-2)
EPA	Benzene, 2-isocyanato-1,3-dimethyl- (28556-81-2)

화학적 성질

light yellow liquid

안전 및 규제

GHS 분류	DangerH301 (10.9%): Toxic if swallowed [Danger Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 3 (10.9%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
운송 번호(UN)	2206
관세 코드	2929100090
위험 문구(R)	42-36/37/38-20/21/22
위험 표시	Xn
안전 문구(S)	45-36/37/39-26-23-37/39-28-27
포장분류	III
위험 등급	6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
저장 분류	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

용도

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