3-Bromo-4-ethylphenol

CAT: 0127-OR1001531-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1001531-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

540495-28-1

Purity

98%

Smiles

OC1=CC=C(CC)C(Br)=C1

Chemical Information

3-Bromo-4-ethylphenol

CAS Number	540495-28-1
PubChem CID	22345588
IUPAC Name	3-bromo-4-ethylphenol
Molecular Formula	C8H9BrO
Molecular Weight	201.06
XLogP	3.1
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	105

SMILES

CCC1=C(C=C(C=C1)O)Br

InChI

InChI=1S/C8H9BrO/c1-2-6-3-4-7(10)5-8(6)9/h3-5,10H,2H2,1H3

InChIKey

WZWBUTQYRRJSMC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 540495-28-1

CID: 22345588

Formula: C8H9BrO

MW: 201.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	201.06
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	199.98368
Monoisotopic Mass	199.98368
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	105
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