4-Bromophenetole

CAT: 0926-AAA58896-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-AAA58896-01Size:0.25 g

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CAS Number

588-96-5

MDL Number

MFCD00000098

Smiles

CCOC1=CC=C (C=C1) Br

Molecular Formula

C8H9BrO

Molecular Weight

201.06 g/mol

Controlled

Chemical Information

4-Bromophenetole

CAS Number	588-96-5
PubChem CID	68523
IUPAC Name	1-bromo-4-ethoxybenzene
Molecular Formula	C8H9BrO
Molecular Weight	201.06
XLogP	2.9
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	87

SMILES

CCOC1=CC=C(C=C1)Br

InChI

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

InChIKey

WVUYYXUATWMVIT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 588-96-5

CID: 68523

Formula: C8H9BrO

MW: 201.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	201.06
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	199.98368
Monoisotopic Mass	199.98368
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	87.3
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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