(4-chloro-2-hydroxy-5-methylphenoxy)boronic acid

C7H8BClO4 — CID 142793819

IUPAC(4-chloro-2-hydroxy-5-methylphenoxy)boronic acid
SMILESCc1cc(OB(O)O)c(O)cc1Cl
InChIInChI=1S/C7H8BClO4/c1-4-2-7(13-8(11)12)6(10)3-5(4)9/h2-3,10-12H,1H3
InChIKeyQRHCCLDUTZLMJN-UHFFFAOYSA-N
MW202.40 g/mol
LogP0.70
Rot. Bonds2

About (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid

(4-chloro-2-hydroxy-5-methylphenoxy)boronic acid (PubChem CID 142793819) has the molecular formula C7H8BClO4 and a molecular weight of 202.40 g/mol. Its IUPAC name is (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid.

Molecular Properties

Compound Name(4-chloro-2-hydroxy-5-methylphenoxy)boronic acid
PubChem CID142793819
Molecular FormulaC7H8BClO4
Molecular Weight202.40 g/mol
Exact Mass202.02
IUPAC Name(4-chloro-2-hydroxy-5-methylphenoxy)boronic acid
SMILESCc1cc(OB(O)O)c(O)cc1Cl
InChIInChI=1S/C7H8BClO4/c1-4-2-7(13-8(11)12)6(10)3-5(4)9/h2-3,10-12H,1H3
InChIKeyQRHCCLDUTZLMJN-UHFFFAOYSA-N
XLogP0.70
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-methylbenzene-1,2-diol
CID 23510503
(6-chloro-4-methyl-3-pyridinyl)oxyboronic acid
CID 142793277
5-chloro-2-hydroxy-4-methylbenzaldehyde;methoxymethane
CID 143926582
(3-hydroxynaphthalen-2-yl)oxyboronic acid
CID 142698504
(2-chloro-4-hydroxy-5-methylphenyl)boronic acid
CID 164895580
5-chloro-4-ethoxy-2-methylphenol
CID 82490779
(4-hydroxy-2,6-dimethylphenoxy)boronic acid
CID 70294181
(2,4-dichloro-5-methylphenyl)boronic acid
CID 74888465
5-chloro-2-(2-methoxyphenyl)-4-methylphenol
CID 39232302
4,5-dichloro-2-(4,5-dichloro-2-hydroxyphenoxy)phenol
CID 100954533
O-(4-chloro-2,5-dimethylphenyl)hydroxylamine
CID 117273114
1,5-dichloro-2,4-dimethylbenzene
CID 4174838

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid?
The IUPAC name of (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid (CID 142793819) is (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid.
What is the SMILES notation for (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid?
The canonical SMILES for (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid is Cc1cc(OB(O)O)c(O)cc1Cl.
What is the InChIKey of (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid?
The InChIKey is QRHCCLDUTZLMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO4/c1-4-2-7(13-8(11)12)6(10)3-5(4)9/h2-3,10-12H,1H3.
What are the key properties of (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid?
(4-chloro-2-hydroxy-5-methylphenoxy)boronic acid has a molecular weight of 202.40 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-hydroxy-5-methylphenoxy)boronic acid is sourced from PubChem (CID 142793819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).