1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane

C27H26BrP — CID 87191427

IUPAC1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane
SMILESCc1cccc(CBr)c1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C9H11Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-3-5-9(6-10)8(7)2/h1-15H;3-5H,6H2,1-2H3
InChIKeyNRHXBXSILQBLCU-UHFFFAOYSA-N
MW461.38 g/mol
LogP6.64
Rot. Bonds4

About 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane

1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane (PubChem CID 87191427) has the molecular formula C27H26BrP and a molecular weight of 461.38 g/mol. Its IUPAC name is 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane.

Molecular Properties

Compound Name1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane
PubChem CID87191427
Molecular FormulaC27H26BrP
Molecular Weight461.38 g/mol
Exact Mass460.10
IUPAC Name1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane
SMILESCc1cccc(CBr)c1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C9H11Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-3-5-9(6-10)8(7)2/h1-15H;3-5H,6H2,1-2H3
InChIKeyNRHXBXSILQBLCU-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 56.64
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-methylbenzene;triphenylphosphane
CID 87416948
ethane;triphenylphosphane
CID 90942156
1-(3-bromopropyl)-2,3-dimethylbenzene
CID 59407640
1-(bromomethyl)-3-[3-(bromomethyl)-2-methylphenyl]-2-methylbenzene
CID 15335999
trichlororhodium;triphenylphosphane;1,2-xylene
CID 174728734
rhodium(3+);nonakis(triphenylphosphane);trichloride
CID 173040367
1-(bromomethyl)-3-methyl-2-(2-methylphenyl)benzene
CID 152616101
1,2-dimethyl-3-(3-methylbutyl)benzene
CID 86189898
azane;1-benzyl-2,3-dimethylbenzene;hydrochloride
CID 174867327
triphenylphosphane
CID 139056248
5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane
CID 122359838
1-(bromomethyl)-5-methylnaphthalene
CID 15657418

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane?
The IUPAC name of 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane (CID 87191427) is 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane.
What is the SMILES notation for 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane?
The canonical SMILES for 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane is Cc1cccc(CBr)c1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane?
The InChIKey is NRHXBXSILQBLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C9H11Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-3-5-9(6-10)8(7)2/h1-15H;3-5H,6H2,1-2H3.
What are the key properties of 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane?
1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane has a molecular weight of 461.38 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane is sourced from PubChem (CID 87191427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).