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6-Bromovanillin

CAT: 0926-FB67859-02Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-FB67859-02Size:2 g
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CAS Number
60632-40-8
Synonyms
2-Bromo-4-hydroxy-5-methoxybenzaldehyde
MDL Number
MFCD01119128
Smiles
COC1=C (C=C (C (=C1) C=O) Br) O
Molecular Formula
C8H7BrO3
Molecular Weight
231.04 g/mol
Controlled
No

Chemical Information

Vanillin, 6-bromo-
CAS Number60632-40-8
PubChem CID43376
IUPAC Name2-bromo-4-hydroxy-5-methoxybenzaldehyde
Molecular FormulaC8H7BrO3
Molecular Weight231.04
XLogP1.7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity162
SMILES
COC1=C(C=C(C(=C1)C=O)Br)O
InChI
InChI=1S/C8H7BrO3/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-4,11H,1H3
InChIKey
FVNRNBGSHCWQPD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vanillin, 6-bromo-
CAS: 60632-40-8
CID: 43376
Formula: C8H7BrO3
MW: 231.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight231.04
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass229.95786
Monoisotopic Mass229.95786
Topological Polar Surface Area46.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity162
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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