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CID 19006616

PubChem CID
19006616
Structure
CID 19006616_small.png
Molecular Formula
Status
Non-live
Molecular Weight
232.27 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 19006616.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methoxyphenol;2-methylphenol

2.1.2 InChI

InChI=1S/C7H8O2.C7H8O/c1-9-7-4-2-3-6(8)5-7;1-6-4-2-3-5-7(6)8/h2-5,8H,1H3;2-5,8H,1H3

2.1.3 InChIKey

JWXNCDIICVKEDQ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=CC=C1O.COC1=CC=CC(=C1)O

2.2 Molecular Formula

C14H16O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
232.27 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
232.109944368 g/mol
Property Name
Monoisotopic Mass
Property Value
232.109944368 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.7 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
154
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS