Anisole

CAT: 0203-03025-55Size: 500 gDry Ice: NoHazardous: Yes

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CAT#:0203-03025-55Size:500 g

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CAS Number

100-66-3

UN Code

2222

Purity

≧ 99.0% (GC)

Storage Conditions

Room Temperature

Grade

GR (Guaranteed Reagent)

Chemical Information

Anisole

Anisole is a monomethoxybenzene that is benzene substituted by a methoxy group. It has a role as a plant metabolite.

CAS Number	100-66-3
PubChem CID	7519
IUPAC Name	anisole
Molecular Formula	C7H8O
Molecular Weight	108.14
XLogP	2.1
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	8
Formal Charge	0
Complexity	55

SMILES

COC1=CC=CC=C1

InChI

InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

RDOXTESZEPMUJZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 100-66-3

CID: 7519

Formula: C7H8O

MW: 108.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	108.14
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	108.057514874
Monoisotopic Mass	108.057514874
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	55.4
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