m-Trifluoromethylphenylacetonitrile

3-(TRIFLUOROMETHYL)PHENYLACETONITRILE · 3-Trifluormethylbenzylcyanide · 3-TRIFLUOROMETHYLBENZYLNITRILE · M-TRIFLUOROMETHYLBENZYL CYANIDE · 3-(TRIFLUOROMETHYL)BENZYL CYANIDE · Trifluoromethyl benzene acetonitrile · 3-(Trifluoromethyl)ohenylacetonitrile · M-(TRIFLUOROMETHYL)PHENYLACETONITRILE

https://huagongshe.com/ko/chemical/75360

m-Trifluoromethylphenylacetonitrile 분자 구조식

식별자 및 물리적 특성

CAS No.	2338-76-3
분자식	C9H6F3N
평균 분자량	185.15 g/mol
단동위원소 질량	185.04523385 g/mol
SMILES	N#CCc1cccc(C(F)(F)F)c1
InChIKey	JOIYKSLWXLFGGR-UHFFFAOYSA-N
PubChem CID	75360
ChEMBL	CHEMBL3560055
EC No.	219-053-8
DTXSID	DTXSID9044617

화학 및 물리적 성질

XLogP	2.8
극성 표면적	23.8
수소 결합 공여자 수	0
수소 결합 수용자 수	4
회전 가능 결합 수	1
무거운 원자 수	13
형식 전하	0
복잡도	213
Collision Cross Section	129.1 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID9044617]
끓는 점	92-93 °C4 mm Hg(lit.)
밀도	1.187 g/mL at 25 °C(lit.)
굴절률	n20/D 1.4565(lit.)
인화점	120 °F
저장 조건	Sealed in dry,Room Temperature
물리적 상태	투명한 액체
색상	무색 내지 거의 무색
비중	1.187
BRN	909640
InChI	InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
InChIKey	JOIYKSLWXLFGGR-UHFFFAOYSA-N
SMILES	C1(CC#N)=CC=CC(C(F)(F)F)=C1
NIST	Benzeneacetonitrile, 3-(trifluoromethyl)-(2338-76-3)
EPA	Benzeneacetonitrile, 3-(trifluoromethyl)- (2338-76-3)

화학적 성질

CLEAR YELLOW-BROWN LIQUID

안전 및 규제

GHS 분류	WarningH226 (91.8%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Flam. Liq. 3 (91.8%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	CY1820000
운송 번호(UN)	UN 1993 3/PG 3
관세 코드	29269090
위험 문구(R)	10-20/21/22-36/37/38
위험 표시	Xn,Xi
안전 문구(S)	16-26-27-36/37/39
포장분류	III
위험 등급	3Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
위험 참고 사항	Irritant
저장 분류	3 - Flammable liquids

용도

3-(Trifluoromethyl)phenylacetonitrile may be used in chemical synthesis studies.