1-(bromomethyl)-4-phenylbenzene;methyl formate

C15H15BrO2 — CID 175072951

IUPAC1-(bromomethyl)-4-phenylbenzene;methyl formate
SMILESBrCc1ccc(-c2ccccc2)cc1.COC=O
InChIInChI=1S/C13H11Br.C2H4O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-4-2-3/h1-9H,10H2;2H,1H3
InChIKeyNSNNSQMXDACTAN-UHFFFAOYSA-N
MW307.19 g/mol
LogP4.04
Rot. Bonds3

About 1-(bromomethyl)-4-phenylbenzene;methyl formate

1-(bromomethyl)-4-phenylbenzene;methyl formate (PubChem CID 175072951) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is 1-(bromomethyl)-4-phenylbenzene;methyl formate.

Molecular Properties

Compound Name1-(bromomethyl)-4-phenylbenzene;methyl formate
PubChem CID175072951
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Name1-(bromomethyl)-4-phenylbenzene;methyl formate
SMILESBrCc1ccc(-c2ccccc2)cc1.COC=O
InChIInChI=1S/C13H11Br.C2H4O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-4-2-3/h1-9H,10H2;2H,1H3
InChIKeyNSNNSQMXDACTAN-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-phenylbenzene;methyl formate?
The IUPAC name of 1-(bromomethyl)-4-phenylbenzene;methyl formate (CID 175072951) is 1-(bromomethyl)-4-phenylbenzene;methyl formate.
What is the SMILES notation for 1-(bromomethyl)-4-phenylbenzene;methyl formate?
The canonical SMILES for 1-(bromomethyl)-4-phenylbenzene;methyl formate is BrCc1ccc(-c2ccccc2)cc1.COC=O.
What is the InChIKey of 1-(bromomethyl)-4-phenylbenzene;methyl formate?
The InChIKey is NSNNSQMXDACTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br.C2H4O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-4-2-3/h1-9H,10H2;2H,1H3.
What are the key properties of 1-(bromomethyl)-4-phenylbenzene;methyl formate?
1-(bromomethyl)-4-phenylbenzene;methyl formate has a molecular weight of 307.19 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-phenylbenzene;methyl formate is sourced from PubChem (CID 175072951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).