4-Bromotoluene

CAT: 0127-OR1485-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1485-01Size:25 g

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CAS Number

106-38-7

Synonyms

1-Bromo-4-methylbenzene

MDL Number

MFCD00000109

Purity

=95%

Smiles

Cc1ccc(Br)cc1

Chemical Information

4-Bromotoluene

Crystals, clear pale yellow liquid. (NTP, 1992)

CAS Number	106-38-7
PubChem CID	7805
IUPAC Name	1-bromo-4-methylbenzene
Molecular Formula	C7H7Br
Molecular Weight	171.03
XLogP	3.4
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	62

SMILES

CC1=CC=C(C=C1)Br

InChI

InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

InChIKey

ZBTMRBYMKUEVEU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 106-38-7

CID: 7805

Formula: C7H7Br

MW: 171.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	171.03
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	169.97311
Monoisotopic Mass	169.97311
Topological Polar Surface Area	0 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	62.8
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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