2-Phenylethyl Bromide

CAS: 103-63-9 · C8H9Br

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 103-63-9
Molecular Formula: C8H9Br
Molecular Mass: 185.06 g/mol

Identifiers

CAS Registry Number

103-63-9

SMILES

BrCCc1ccccc1

InChI Key

WMPPDTMATNBGJN-UHFFFAOYSA-N

InChI

InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

Names and Synonyms

2-Phenylethyl Bromide Synonym
Benzene, (2-bromoethyl)- Synonym
(2-Bromoethyl)benzene Synonym
Phenethyl bromide Synonym
1-Bromo-2-phenylethane Synonym
2-Phenethyl bromide Synonym
β-Bromoethylbenzene Synonym
β-Phenethyl bromide Synonym
2-Phenylethyl bromide Synonym
β-Phenylethyl bromide Synonym
Phenylethyl bromide Synonym
2-Phenyl-1-bromoethane Synonym
1-Phenyl-2-bromoethane Synonym
2-Bromo-1-phenylethane Synonym
2-Phenylbromoethane Synonym
NSC 33926 Synonym

All Properties

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	185.06 g/mol	CAS Common Chemistry
	185.06400000000002 g/mol	RDKit
	185.064 g/mol	RDKit
Density	1.36 g/cm³	CAS Common Chemistry
	1.355 g/cm3	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/2-Phenylethyl_bromide	CAS Common Chemistry
Boiling Point	219 °C	CAS Common Chemistry
Canonical SMILES	BrCCC=1C=CC=CC1	CAS Common Chemistry
InChI	InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2	CAS Common Chemistry
InChI Key	InChIKey=WMPPDTMATNBGJN-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-67.5 °C	CAS Common Chemistry
Name	Phenethyl bromide	CAS Common Chemistry
	2-Phenylethyl bromide	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	2.6240000000000006	RDKit
	2.624	RDKit
	2.81	chempirical lib
Molar Refractivity	43.940000000000026 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.25	RDKit
Exact Mass	183.988762388 g/mol	RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

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Quick conversion

MW = 185.06 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)

Related molecules

Other compounds with formula C8H9Br.

Benzene, 1-(bromomethyl)-4-methyl- CAS 104-81-4 1-Bromo-4-Ethylbenzene CAS 1585-07-5 Benzene, 1-bromo-2-ethyl- CAS 1973-22-4 Benzene, 1-bromo-3-ethyl- CAS 2725-82-8 Bromo-P-Xylene CAS 553-94-6 Benzene, 2-bromo-1,3-dimethyl- CAS 576-22-7