3-Methylphenethyl bromide - CAS 16799-08-9

Catalog:	BB012444
Product Name:	3-Methylphenethyl bromide
CAS:	16799-08-9
Synonyms:	1-(2-bromoethyl)-3-methylbenzene

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	1-(2-bromoethyl)-3-methylbenzene
Description:	3-Methylphenethyl bromide (CAS# 16799-08-9 ) is a useful research chemical.
Molecular Weight:	199.09
Molecular Formula:	C9H11Br
Canonical SMILES:	CC1=CC(=CC=C1)CCBr
InChI:	InChI=1S/C9H11Br/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5-6H2,1H3
InChI Key:	STQJFINZGUXVEX-UHFFFAOYSA-N
Boiling Point:	101-103 °C / 11 mmHg
Density:	1.307 g/mL at 25 °C
MDL:	MFCD04117468
LogP:	2.93240

Publication Number	Title	Priority Date
WO-2021100658-A1	Compound, mixture, curable resin composition and cured product thereof, and compound production method	20191119
WO-2020084131-A1	Aminopeptidase a inhibitors and pharmaceutical compositions comprising the same	20181026
AU-2019365119-B2	Aminopeptidase a inhibitors and pharmaceutical compositions comprising the same	20181026
EP-3870591-A1	Aminopeptidase a inhibitors and pharmaceutical compositions comprising the same	20181026
KR-20210079336-A	Aminopeptidase A inhibitor and pharmaceutical composition comprising same	20181026

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GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	90.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.00441
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.00441
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3