4-(1,2-dibromoethyl)benzaldehyde

C9H8Br2O — CID 86030216

IUPAC4-(1,2-dibromoethyl)benzaldehyde
SMILESO=Cc1ccc(C(Br)CBr)cc1
InChIInChI=1S/C9H8Br2O/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,6,9H,5H2
InChIKeyZDKUMVBJKYGGMS-UHFFFAOYSA-N
MW291.97 g/mol
LogP3.33
Rot. Bonds3

About 4-(1,2-dibromoethyl)benzaldehyde

4-(1,2-dibromoethyl)benzaldehyde (PubChem CID 86030216) has the molecular formula C9H8Br2O and a molecular weight of 291.97 g/mol. Its IUPAC name is 4-(1,2-dibromoethyl)benzaldehyde.

Molecular Properties

Compound Name4-(1,2-dibromoethyl)benzaldehyde
PubChem CID86030216
Molecular FormulaC9H8Br2O
Molecular Weight291.97 g/mol
Exact Mass289.89
IUPAC Name4-(1,2-dibromoethyl)benzaldehyde
SMILESO=Cc1ccc(C(Br)CBr)cc1
InChIInChI=1S/C9H8Br2O/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,6,9H,5H2
InChIKeyZDKUMVBJKYGGMS-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.97
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromo-1-hydroxypropyl)benzaldehyde
CID 141472310
4-(1-hydroxypropan-2-yl)benzaldehyde
CID 130131368
4-propan-2-ylbenzaldehyde
CID 326
4-[2-(4-formylphenyl)propyl]benzaldehyde
CID 141344923
ethane;iodomethane;4-propan-2-ylbenzaldehyde
CID 145474217
4-[chloro(fluoro)methyl]benzaldehyde
CID 54039604
4-[(1R)-1-fluoroethyl]benzaldehyde
CID 124547500
benzene;terephthalaldehyde
CID 163498156
4-[4-(difluoromethyl)phenyl]benzaldehyde
CID 146027072
4-[bis(phenylmethoxy)methyl]benzaldehyde
CID 54422939
4-(4-formylphenyl)pentanoic acid
CID 23962618
4-[bis(3,4-dimethylphenyl)methyl]benzaldehyde
CID 44551381

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dibromoethyl)benzaldehyde?
The IUPAC name of 4-(1,2-dibromoethyl)benzaldehyde (CID 86030216) is 4-(1,2-dibromoethyl)benzaldehyde.
What is the SMILES notation for 4-(1,2-dibromoethyl)benzaldehyde?
The canonical SMILES for 4-(1,2-dibromoethyl)benzaldehyde is O=Cc1ccc(C(Br)CBr)cc1.
What is the InChIKey of 4-(1,2-dibromoethyl)benzaldehyde?
The InChIKey is ZDKUMVBJKYGGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,6,9H,5H2.
What are the key properties of 4-(1,2-dibromoethyl)benzaldehyde?
4-(1,2-dibromoethyl)benzaldehyde has a molecular weight of 291.97 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dibromoethyl)benzaldehyde is sourced from PubChem (CID 86030216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).