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3-Bromoanisole

CAT: 0572-TRC-B680120-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B680120-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2398-37-0
Synonyms
3-Bromoanisole
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
COc1cccc(Br)c1
Molecular Formula
C7 H7 Br O
Molecular Weight
187.03
InChI
InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Additionnal Information
IUPAC name: 1-bromo-3-methoxybenzene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Bromoanisole
CAS Number2398-37-0
PubChem CID16971
IUPAC Name1-bromo-3-methoxybenzene
Molecular FormulaC7H7BrO
Molecular Weight187.03
XLogP3
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity85
SMILES
COC1=CC(=CC=C1)Br
InChI
InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey
PLDWAJLZAAHOGG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromoanisole
CAS: 2398-37-0
CID: 16971
Formula: C7H7BrO
MW: 187.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight187.03
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass185.96803
Monoisotopic Mass185.96803
Topological Polar Surface Area9.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity85
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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