1-(bromomethyl)-2-methylbenzene;triphenylphosphane

C26H24BrP — CID 87416948

IUPAC1-(bromomethyl)-2-methylbenzene;triphenylphosphane
SMILESCc1ccccc1CBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H9Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-2-3-5-8(7)6-9/h1-15H;2-5H,6H2,1H3
InChIKeyHOSMLBFBRSMLEQ-UHFFFAOYSA-N
MW447.36 g/mol
LogP6.33
Rot. Bonds4

About 1-(bromomethyl)-2-methylbenzene;triphenylphosphane

1-(bromomethyl)-2-methylbenzene;triphenylphosphane (PubChem CID 87416948) has the molecular formula C26H24BrP and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-(bromomethyl)-2-methylbenzene;triphenylphosphane.

Molecular Properties

Compound Name1-(bromomethyl)-2-methylbenzene;triphenylphosphane
PubChem CID87416948
Molecular FormulaC26H24BrP
Molecular Weight447.36 g/mol
Exact Mass446.08
IUPAC Name1-(bromomethyl)-2-methylbenzene;triphenylphosphane
SMILESCc1ccccc1CBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H9Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-2-3-5-8(7)6-9/h1-15H;2-5H,6H2,1H3
InChIKeyHOSMLBFBRSMLEQ-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane
CID 87191427
ethane;triphenylphosphane
CID 90942156
trichlororhodium;triphenylphosphane;1,2-xylene
CID 174728734
triphenylphosphane
CID 139056248
5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane
CID 122359838
butane;triphenylphosphane
CID 161447439
tris(triphenylphosphane);hydrobromide
CID 172722268
palladium;bis(triphenylphosphane)
CID 10122028
tris(triphenylphosphane);trihydrochloride
CID 173282987
triphenylphosphane;yttrium
CID 139917776
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409
copper monohydride;hexakis(triphenylphosphane)
CID 134992255

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-methylbenzene;triphenylphosphane?
The IUPAC name of 1-(bromomethyl)-2-methylbenzene;triphenylphosphane (CID 87416948) is 1-(bromomethyl)-2-methylbenzene;triphenylphosphane.
What is the SMILES notation for 1-(bromomethyl)-2-methylbenzene;triphenylphosphane?
The canonical SMILES for 1-(bromomethyl)-2-methylbenzene;triphenylphosphane is Cc1ccccc1CBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(bromomethyl)-2-methylbenzene;triphenylphosphane?
The InChIKey is HOSMLBFBRSMLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C8H9Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-2-3-5-8(7)6-9/h1-15H;2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-2-methylbenzene;triphenylphosphane?
1-(bromomethyl)-2-methylbenzene;triphenylphosphane has a molecular weight of 447.36 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-methylbenzene;triphenylphosphane is sourced from PubChem (CID 87416948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).