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3-Benzyl-2-methylphenol

CAT: 0926-GBA04076-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-GBA04076-01Size:50 mg
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CAS Number
31040-76-3
MDL Number
MFCD24714954
Smiles
C1ccc (cc1) Cc2c (C) c (O) ccc2
Molecular Formula
C14H14O
Molecular Weight
198.3 g/mol
Controlled
No

Chemical Information

3-Benzyl-2-methylphenol
CAS Number31040-76-3
PubChem CID53430995
IUPAC Name3-benzyl-2-methylphenol
Molecular FormulaC14H14O
Molecular Weight198.26
XLogP3.9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity184
SMILES
CC1=C(C=CC=C1O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14O/c1-11-13(8-5-9-14(11)15)10-12-6-3-2-4-7-12/h2-9,15H,10H2,1H3
InChIKey
VWABHBWUNQRWAE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Benzyl-2-methylphenol
CAS: 31040-76-3
CID: 53430995
Formula: C14H14O
MW: 198.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.26
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass198.104465066
Monoisotopic Mass198.104465066
Topological Polar Surface Area20.2 Ų
Heavy Atom Count15
Formal Charge0
Complexity184
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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