(4-bromo-2-chloro-3-methylphenyl)methanediol

C8H8BrClO2 — CID 170134211

IUPAC(4-bromo-2-chloro-3-methylphenyl)methanediol
SMILESCc1c(Br)ccc(C(O)O)c1Cl
InChIInChI=1S/C8H8BrClO2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3,8,11-12H,1H3
InChIKeyRISUZYCJJYZSFJ-UHFFFAOYSA-N
MW251.51 g/mol
LogP2.39
Rot. Bonds1

About (4-bromo-2-chloro-3-methylphenyl)methanediol

(4-bromo-2-chloro-3-methylphenyl)methanediol (PubChem CID 170134211) has the molecular formula C8H8BrClO2 and a molecular weight of 251.51 g/mol. Its IUPAC name is (4-bromo-2-chloro-3-methylphenyl)methanediol.

Molecular Properties

Compound Name(4-bromo-2-chloro-3-methylphenyl)methanediol
PubChem CID170134211
Molecular FormulaC8H8BrClO2
Molecular Weight251.51 g/mol
Exact Mass249.94
IUPAC Name(4-bromo-2-chloro-3-methylphenyl)methanediol
SMILESCc1c(Br)ccc(C(O)O)c1Cl
InChIInChI=1S/C8H8BrClO2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3,8,11-12H,1H3
InChIKeyRISUZYCJJYZSFJ-UHFFFAOYSA-N
XLogP2.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chloro-3-fluorophenyl)methanediol
CID 170133724
1,4-dibromo-2-chloro-3-methylbenzene
CID 44891208
1-bromo-3-chloro-4-iodo-2-methylbenzene
CID 90963698
4-bromo-3-chloro-2-methylphenol;ethane
CID 162438700
1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
CID 168638658
3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
(2S)-2-(2,4-dichloro-3-methylphenyl)-2-hydroxyacetic acid
CID 125129497
1-(4-bromo-2,3-dimethylphenyl)-2-(methylamino)ethanol
CID 84805808
(4-bromo-3-chloro-2-fluorophenyl)-(4-methylphenyl)methanol
CID 106761323
1-(2-chloro-4-fluoro-3-methylphenyl)ethanol
CID 130090893
1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene
CID 150205278
2-(4-bromo-3-methyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 131370884

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-3-methylphenyl)methanediol?
The IUPAC name of (4-bromo-2-chloro-3-methylphenyl)methanediol (CID 170134211) is (4-bromo-2-chloro-3-methylphenyl)methanediol.
What is the SMILES notation for (4-bromo-2-chloro-3-methylphenyl)methanediol?
The canonical SMILES for (4-bromo-2-chloro-3-methylphenyl)methanediol is Cc1c(Br)ccc(C(O)O)c1Cl.
What is the InChIKey of (4-bromo-2-chloro-3-methylphenyl)methanediol?
The InChIKey is RISUZYCJJYZSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3,8,11-12H,1H3.
What are the key properties of (4-bromo-2-chloro-3-methylphenyl)methanediol?
(4-bromo-2-chloro-3-methylphenyl)methanediol has a molecular weight of 251.51 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-3-methylphenyl)methanediol is sourced from PubChem (CID 170134211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).