3-Bromo-2,5-dimethylphenol

CAT: 0926-XCA63860-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-XCA63860-01Size:100 mg

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CAS Number

72638-60-9

MDL Number

MFCD15527591

Molecular Formula

C8H9BrO

Molecular Weight

201.06 g/mol

Controlled

Chemical Information

3-Bromo-2,5-dimethylphenol

CAS Number	72638-60-9
PubChem CID	14888924
IUPAC Name	3-bromo-2,5-dimethylphenol
Molecular Formula	C8H9BrO
Molecular Weight	201.06
XLogP	3
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	116

SMILES

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

InChI

InChI=1S/C8H9BrO/c1-5-3-7(9)6(2)8(10)4-5/h3-4,10H,1-2H3

InChIKey

KREZUUDTGLEZNL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 72638-60-9

CID: 14888924

Formula: C8H9BrO

MW: 201.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	201.06
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	199.98368
Monoisotopic Mass	199.98368
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	116
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