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3-Bromo-2-propoxybenzaldehyde

CAT: 0127-OR1081538-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1081538-01Size:250 mg
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CAS Number
1247906-55-3
MDL Number
MFCD14656659
Purity
95%
Smiles
C1 (cccc (c1OCCC) C=O) Br

Chemical Information

3-Bromo-2-propoxybenzaldehyde
CAS Number1247906-55-3
PubChem CID61391399
IUPAC Name3-bromo-2-propoxybenzaldehyde
Molecular FormulaC10H11BrO2
Molecular Weight243.10
XLogP2.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity161
SMILES
CCCOC1=C(C=CC=C1Br)C=O
InChI
InChI=1S/C10H11BrO2/c1-2-6-13-10-8(7-12)4-3-5-9(10)11/h3-5,7H,2,6H2,1H3
InChIKey
SPDDTCXWTTVBTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-2-propoxybenzaldehyde
CAS: 1247906-55-3
CID: 61391399
Formula: C10H11BrO2
MW: 243.10
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight243.10
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass241.99424
Monoisotopic Mass241.99424
Topological Polar Surface Area26.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity161
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