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

C28H28BrOP — CID 122359838

IUPAC5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane
SMILESCOc1c(C)cc(CBr)cc1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C10H13BrO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-9(6-11)5-8(2)10(7)12-3/h1-15H;4-5H,6H2,1-3H3
InChIKeyMMZJVTPYUOQPJA-UHFFFAOYSA-N
MW491.41 g/mol
LogP6.65
Rot. Bonds5

About 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane

5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane (PubChem CID 122359838) has the molecular formula C28H28BrOP and a molecular weight of 491.41 g/mol. Its IUPAC name is 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane.

Molecular Properties

Compound Name5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane
PubChem CID122359838
Molecular FormulaC28H28BrOP
Molecular Weight491.41 g/mol
Exact Mass490.11
IUPAC Name5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane
SMILESCOc1c(C)cc(CBr)cc1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C10H13BrO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-9(6-11)5-8(2)10(7)12-3/h1-15H;4-5H,6H2,1-3H3
InChIKeyMMZJVTPYUOQPJA-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
silane;triphenylphosphane
CID 161037280
1-(bromomethyl)-2,3-dimethylbenzene;triphenylphosphane
CID 87191427
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
ethane;ethyl-bis(4-methoxy-3,5-dimethylphenyl)phosphane
CID 143834388
phenyl-bis(2,4,6-trimethoxyphenyl)phosphane
CID 54206257
4-(bromomethyl)-1-methoxy-2-phenylbenzene
CID 143810171
[2-(6-diphenylphosphanyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphane
CID 11490978
sodium [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]phenyl] phenyl phosphate
CID 23696469
3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane
CID 88737504
palladium;ruthenium;triphenylphosphane
CID 174683160

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane?
The IUPAC name of 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane (CID 122359838) is 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane.
What is the SMILES notation for 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane?
The canonical SMILES for 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane is COc1c(C)cc(CBr)cc1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane?
The InChIKey is MMZJVTPYUOQPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C10H13BrO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-9(6-11)5-8(2)10(7)12-3/h1-15H;4-5H,6H2,1-3H3.
What are the key properties of 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane?
5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane has a molecular weight of 491.41 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-methoxy-1,3-dimethylbenzene;triphenylphosphane is sourced from PubChem (CID 122359838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).