3-Bromo-5-methylphenol

CAT: 0127-OR399005-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR399005-01Size:5 g

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CAS Number

74204-00-5

MDL Number

MFCD09038281

Purity

97%

Smiles

Cc1cc(O)cc(Br)c1

Chemical Information

3-Bromo-5-methylphenol

CAS Number	74204-00-5
PubChem CID	12648409
IUPAC Name	3-bromo-5-methylphenol
Molecular Formula	C7H7BrO
Molecular Weight	187.03
XLogP	2.6
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	94

SMILES

CC1=CC(=CC(=C1)Br)O

InChI

InChI=1S/C7H7BrO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,1H3

InChIKey

OTUYBYTUBWJBLO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 74204-00-5

CID: 12648409

Formula: C7H7BrO

MW: 187.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	187.03
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	185.96803
Monoisotopic Mass	185.96803
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	94.9
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