(3-Bromopropyl)benzene

(3-BROMOPROPYL)BENZENE · 3-Phenyl-1-bromopropane · 3-BROMO-1-PHENYLPROPANE · 3-PHENYLPROPYL BROMIDE · (3-Bromopropyl)benzene~3-Phenylpropyl bromide · 1-Bromo-3-phenyL · TIMTEC-BB SBB008835 · 1-Bromo-3-phenylprop

https://huagongshe.com/ko/chemical/12503

식별자 및 물리적 특성

CAS No.	637-59-2
분자식	C9H11Br
평균 분자량	199.09 g/mol
단동위원소 질량	198.00441245 g/mol
SMILES	BrCCCc1ccccc1
InChIKey	XMZQWZJMTBCUFT-UHFFFAOYSA-N
PubChem CID	12503
ChEMBL	CHEMBL4203225
EC No.	211-294-7
DTXSID	DTXSID1060924

화학 및 물리적 성질

XLogP	3.7
극성 표면적	0
수소 결합 공여자 수	0
수소 결합 수용자 수	0
회전 가능 결합 수	3
무거운 원자 수	10
형식 전하	0
복잡도	74.8
물질 분류	Other Classes -> Halogenated Monoaromatics
SpringerMaterials Properties	Density
LogP(분배 계수)	3.72
증기압	0.06 [mmHg]
Physical Description	Clear colorless liquid[Sigma-Aldrich MSDS]
녹는점	-10°C (estimate)
끓는 점	237-238 °C (lit.)
밀도	1.31 g/mL at 25 °C (lit.)
굴절률	n20/D 1.546(lit.)
인화점	215 °F
저장 조건	Inert atmosphere,Room Temperature
용해도	클로로포름, 메탄올에 용해됨
물리적 상태	액체
비중	1.31
색상	무색투명~연황색
용해도	불용성
BRN	2205527
InChI	1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey	XMZQWZJMTBCUFT-UHFFFAOYSA-N
SMILES	BrCCCc1ccccc1
NIST	1-Bromo-3-phenylpropane(637-59-2)
EPA	(3-Bromopropyl)benzene (637-59-2)

화학적 성질

Colorless to light yellow liqui

안전 및 규제

GHS 분류	WarningH302 (52.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 76 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/101863-Phenylpropyl bromide: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	A skin and strong eye irritantHarmful by ingestionMay cause allergic reactions in sensitive individuals[Sigma-Aldrich MSDS] Search for (637-59-2[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no results[PubMed] See (2-Bromoethyl)benzene and Benzyl bromide.
Hazard Classes and Categories	Acute Tox. 4 (52.6%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
운송 번호(UN)	2810
관세 코드	29036990
위험 문구(R)	22-36/38-36/37/38
위험 표시	Xn,Xi
안전 문구(S)	26-37/39
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	10 - Combustible liquids

용도

1-Bromo-3-phenylpropane is used in the synthesis of MraY natural inhibitors as antibacterial agents. Also used in the preparation of quinolinone derivatives as potent and selective MAO-B inhibitors.