(4-메톡시페닐)아세토나이트릴

(4-메톡시페닐)아세토나이트릴 · 2-(4-METHOXYPHENYL)ACETONITRILE · 4-Methoxyphenyl · PARA METHOXY PHENYL ACETONITRILE · P-ANISYL CYANIDE · (4-METHOXYPHENYL)ACETONITRILE · NSC 96 · PAI 106

https://huagongshe.com/ko/chemical/66031

식별자 및 물리적 특성

CAS No.	104-47-2
분자식	C9H9NO
평균 분자량	147.17 g/mol
단동위원소 질량	147.06841391 g/mol
SMILES	COc1ccc(CC#N)cc1
InChIKey	PACGLQCRGWFBJH-UHFFFAOYSA-N
PubChem CID	66031
ChEMBL	CHEMBL2228958
EC No.	203-206-0
DTXSID	DTXSID0051526
현지명	(4-메톡시페닐)아세토나이트릴

화학 및 물리적 성질

XLogP	1.6
극성 표면적	33
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	11
형식 전하	0
복잡도	150
SpringerMaterials Properties	Optical coefficient
LogP(분배 계수)	1.7
Collision Cross Section	127.3 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID0051526]
녹는점	8 °C
끓는 점	286-287 °C (lit.)
밀도	1.085 g/mL at 25 °C (lit.)
굴절률	n20/D 1.531(lit.)
인화점	>230 °F
저장 조건	Sealed in dry,Room Temperature
용해도	0.01g/L
물리적 상태	액체
비중	1.085
색상	무색투명~미황색
pH	4.5 (100g/l, H2O, 20℃)suspension
폭발한계	1.2-9.4%(V)
BRN	509162
InChI	1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey	PACGLQCRGWFBJH-UHFFFAOYSA-N
SMILES	COc1ccc(CC#N)cc1
NIST	Benzeneacetonitrile, 4-methoxy-(104-47-2)
EPA	Benzeneacetonitrile, 4-methoxy- (104-47-2)

화학적 성질

Clear colorless to slightly yellow liquid

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.DangerH301 (98%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Chemical: Benzeneacetonitrile, 4-methoxy-(4-Methoxyphenyl) acetonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Acute Tox. 3 (98%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	AM0810000
운송 번호(UN)	UN 3276 6.1/PG 3
관세 코드	29269095
위험 문구(R)	20/21/22-36/37/38-52/53-25
위험 표시	Xn,T,Xi
안전 문구(S)	26-37/39-36/37-61-45-36
포장분류	III
위험 등급	6.1Acute Tox. 3 OralAquatic Chronic 3
기존화학 물질	2003-3-2322
F 고인화성물질	8
저장 분류	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

용도

4-Methoxybenzyl cyanide is used in the biosynthesis of p-methoxyphenylacetic acid by immobilized Bacillus subtilis ZJB-063.

일반 설명

4-Methoxyphenylacetonitrile has been isolated from the sponge Psammaplysilla purpurea.