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4-Bromo-3-methylbenzaldehyde

CAT: 0572-TRC-B695405-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B695405-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78775-11-8
Synonyms
4-Bromo-m-tolualdehyde;
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
Cc1cc(C=O)ccc1Br
Molecular Formula
C8H7BrO
Molecular Weight
199.04
Shipping Conditions
Dry Pack
Storage Conditions
+4°C

Chemical Information

4-Bromo-3-methylbenzaldehyde
CAS Number78775-11-8
PubChem CID10921521
IUPAC Name4-bromo-3-methylbenzaldehyde
Molecular FormulaC8H7BrO
Molecular Weight199.04
XLogP3.1
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity124
SMILES
CC1=C(C=CC(=C1)C=O)Br
InChI
InChI=1S/C8H7BrO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
InChIKey
YBXGUHGVNUFFJU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Bromo-3-methylbenzaldehyde
CAS: 78775-11-8
CID: 10921521
Formula: C8H7BrO
MW: 199.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight199.04
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass197.96803
Monoisotopic Mass197.96803
Topological Polar Surface Area17.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity124
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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