1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol

C16H18Cl2O — CID 70291000

IUPAC1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol
SMILESCc1ccc(CCl)c(CCl)c1C.Oc1ccccc1
InChIInChI=1S/C10H12Cl2.C6H6O/c1-7-3-4-9(5-11)10(6-12)8(7)2;7-6-4-2-1-3-5-6/h3-4H,5-6H2,1-2H3;1-5,7H
InChIKeyKMBOKRFCZIWGIL-UHFFFAOYSA-N
MW297.22 g/mol
LogP5.17
Rot. Bonds2

About 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol

1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol (PubChem CID 70291000) has the molecular formula C16H18Cl2O and a molecular weight of 297.22 g/mol. Its IUPAC name is 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol.

Molecular Properties

Compound Name1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol
PubChem CID70291000
Molecular FormulaC16H18Cl2O
Molecular Weight297.22 g/mol
Exact Mass296.07
IUPAC Name1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol
SMILESCc1ccc(CCl)c(CCl)c1C.Oc1ccccc1
InChIInChI=1S/C10H12Cl2.C6H6O/c1-7-3-4-9(5-11)10(6-12)8(7)2;7-6-4-2-1-3-5-6/h3-4H,5-6H2,1-2H3;1-5,7H
InChIKeyKMBOKRFCZIWGIL-UHFFFAOYSA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.22
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene
CID 68825933
2-methylbenzene-1,3-diol;phenol
CID 161016987
azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
CID 66778817
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene
CID 66936644
1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene
CID 130837762
phenol;1,2,4,5-tetramethylbenzene
CID 158089853
benzene;phenol;propane
CID 157176896
azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate
CID 70302421
1-ethyl-2-methylbenzene;phenol
CID 161311856
ethane;phenol
CID 161156308
benzene;hypochlorous acid;phenol
CID 174898371

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol?
The IUPAC name of 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol (CID 70291000) is 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol.
What is the SMILES notation for 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol?
The canonical SMILES for 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol is Cc1ccc(CCl)c(CCl)c1C.Oc1ccccc1.
What is the InChIKey of 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol?
The InChIKey is KMBOKRFCZIWGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2.C6H6O/c1-7-3-4-9(5-11)10(6-12)8(7)2;7-6-4-2-1-3-5-6/h3-4H,5-6H2,1-2H3;1-5,7H.
What are the key properties of 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol?
1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol has a molecular weight of 297.22 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol is sourced from PubChem (CID 70291000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).