1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene

C14H12BrCl — CID 81324401

IUPAC1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene
SMILESCc1cc(Cl)cc(C(Br)c2ccccc2)c1
InChIInChI=1S/C14H12BrCl/c1-10-7-12(9-13(16)8-10)14(15)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyXXVKHEYWBZDPAO-UHFFFAOYSA-N
MW295.61 g/mol
LogP5.13
Rot. Bonds2

About 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene

1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene (PubChem CID 81324401) has the molecular formula C14H12BrCl and a molecular weight of 295.61 g/mol. Its IUPAC name is 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene
PubChem CID81324401
Molecular FormulaC14H12BrCl
Molecular Weight295.61 g/mol
Exact Mass293.98
IUPAC Name1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene
SMILESCc1cc(Cl)cc(C(Br)c2ccccc2)c1
InChIInChI=1S/C14H12BrCl/c1-10-7-12(9-13(16)8-10)14(15)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyXXVKHEYWBZDPAO-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.61
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324402
5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 81324231
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
1-[bromo(phenyl)methyl]-3-methoxy-5-methylbenzene
CID 58027393
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2,4-dichlorobenzene
CID 81324147
1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
CID 81324802
1-[(R)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642290
1-[(S)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642289
2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene
CID 81324150
1,3-dichloro-5-methylbenzene;toluene
CID 143933195
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 81324228
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 81324965

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene?
The IUPAC name of 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene (CID 81324401) is 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene.
What is the SMILES notation for 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene?
The canonical SMILES for 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene is Cc1cc(Cl)cc(C(Br)c2ccccc2)c1.
What is the InChIKey of 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene?
The InChIKey is XXVKHEYWBZDPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl/c1-10-7-12(9-13(16)8-10)14(15)11-5-3-2-4-6-11/h2-9,14H,1H3.
What are the key properties of 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene?
1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene has a molecular weight of 295.61 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene is sourced from PubChem (CID 81324401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).