bromomethylbenzene

C7H7Br — CID 7498

IUPACbromomethylbenzene
SMILESBrCc1ccccc1
InChIInChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyAGEZXYOZHKGVCM-UHFFFAOYSA-N
MW171.04 g/mol
LogP2.58
Rot. Bonds1

About bromomethylbenzene

bromomethylbenzene (PubChem CID 7498) has the molecular formula C7H7Br and a molecular weight of 171.04 g/mol. Its IUPAC name is bromomethylbenzene.

Molecular Properties

Compound Namebromomethylbenzene
PubChem CID7498
Molecular FormulaC7H7Br
Molecular Weight171.04 g/mol
Exact Mass169.97
IUPAC Namebromomethylbenzene
SMILESBrCc1ccccc1
InChIInChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyAGEZXYOZHKGVCM-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.04
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene?
The IUPAC name of bromomethylbenzene (CID 7498) is bromomethylbenzene.
What is the SMILES notation for bromomethylbenzene?
The canonical SMILES for bromomethylbenzene is BrCc1ccccc1.
What is the InChIKey of bromomethylbenzene?
The InChIKey is AGEZXYOZHKGVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of bromomethylbenzene?
bromomethylbenzene has a molecular weight of 171.04 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene is sourced from PubChem (CID 7498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).