chloro-(2,4,5-trichloro-3-methylphenyl)methanediol

C8H6Cl4O2 — CID 21330846

IUPACchloro-(2,4,5-trichloro-3-methylphenyl)methanediol
SMILESCc1c(Cl)c(Cl)cc(C(O)(O)Cl)c1Cl
InChIInChI=1S/C8H6Cl4O2/c1-3-6(10)4(8(12,13)14)2-5(9)7(3)11/h2,13-14H,1H3
InChIKeyBVHWGCFBTLYFEI-UHFFFAOYSA-N
MW275.95 g/mol
LogP3.29
Rot. Bonds1

About chloro-(2,4,5-trichloro-3-methylphenyl)methanediol

chloro-(2,4,5-trichloro-3-methylphenyl)methanediol (PubChem CID 21330846) has the molecular formula C8H6Cl4O2 and a molecular weight of 275.95 g/mol. Its IUPAC name is chloro-(2,4,5-trichloro-3-methylphenyl)methanediol.

Molecular Properties

Compound Namechloro-(2,4,5-trichloro-3-methylphenyl)methanediol
PubChem CID21330846
Molecular FormulaC8H6Cl4O2
Molecular Weight275.95 g/mol
Exact Mass273.91
IUPAC Namechloro-(2,4,5-trichloro-3-methylphenyl)methanediol
SMILESCc1c(Cl)c(Cl)cc(C(O)(O)Cl)c1Cl
InChIInChI=1S/C8H6Cl4O2/c1-3-6(10)4(8(12,13)14)2-5(9)7(3)11/h2,13-14H,1H3
InChIKeyBVHWGCFBTLYFEI-UHFFFAOYSA-N
XLogP3.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.95
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2,4-trichloro-3,5-dimethylbenzene
CID 20692462
1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene
CID 18513248
2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile
CID 54310950
1,2-dichloro-4-methyl-5-(trichloromethyl)benzene
CID 14121751
2-(3-chloro-2,5-dimethylphenyl)propan-2-ol
CID 84668610
3-(2-amino-5-chloro-4-methylphenyl)pentan-3-ol
CID 168788233
2-(2-amino-4,5-dichlorophenyl)propan-2-ol
CID 139377730
(4,5-dichloro-2-fluoro-3-methylphenyl)methanol
CID 163198260
1,2-dichloro-3-methyl-4-(trifluoromethyl)benzene
CID 14745915
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
1,2,4,5-tetrachloro-3-(trichloromethyl)benzene
CID 14434856
1-chloro-3-[2,3-dichloro-6-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 168637700

Frequently Asked Questions

What is the IUPAC name of chloro-(2,4,5-trichloro-3-methylphenyl)methanediol?
The IUPAC name of chloro-(2,4,5-trichloro-3-methylphenyl)methanediol (CID 21330846) is chloro-(2,4,5-trichloro-3-methylphenyl)methanediol.
What is the SMILES notation for chloro-(2,4,5-trichloro-3-methylphenyl)methanediol?
The canonical SMILES for chloro-(2,4,5-trichloro-3-methylphenyl)methanediol is Cc1c(Cl)c(Cl)cc(C(O)(O)Cl)c1Cl.
What is the InChIKey of chloro-(2,4,5-trichloro-3-methylphenyl)methanediol?
The InChIKey is BVHWGCFBTLYFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl4O2/c1-3-6(10)4(8(12,13)14)2-5(9)7(3)11/h2,13-14H,1H3.
What are the key properties of chloro-(2,4,5-trichloro-3-methylphenyl)methanediol?
chloro-(2,4,5-trichloro-3-methylphenyl)methanediol has a molecular weight of 275.95 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(2,4,5-trichloro-3-methylphenyl)methanediol is sourced from PubChem (CID 21330846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).