(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol

C14H13BO3 — CID 54581212

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol
SMILESOB1OCc2ccc(C(O)c3ccccc3)cc21
InChIInChI=1S/C14H13BO3/c16-14(10-4-2-1-3-5-10)11-6-7-12-9-18-15(17)13(12)8-11/h1-8,14,16-17H,9H2
InChIKeyMKIGPENLEQKNLT-UHFFFAOYSA-N
MW240.07 g/mol
LogP0.99
Rot. Bonds2

About (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol (PubChem CID 54581212) has the molecular formula C14H13BO3 and a molecular weight of 240.07 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol
PubChem CID54581212
Molecular FormulaC14H13BO3
Molecular Weight240.07 g/mol
Exact Mass240.10
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol
SMILESOB1OCc2ccc(C(O)c3ccccc3)cc21
InChIInChI=1S/C14H13BO3/c16-14(10-4-2-1-3-5-10)11-6-7-12-9-18-15(17)13(12)8-11/h1-8,14,16-17H,9H2
InChIKeyMKIGPENLEQKNLT-UHFFFAOYSA-N
XLogP0.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzhydrol
CID 7037
p,alpha-DIMETHYLBENZYL ALCOHOL
CID 10817
Hydrobenzoin
CID 95447
(R,R)-Hydrobenzoin
CID 853019
(1,1'-Biphenyl)-4-methanol
CID 19186
1,2-Diphenylethanol
CID 94178
4-Methylbenzhydrol
CID 95377
alpha-Phenyl[1,1'-biphenyl]-4-methanol
CID 95512
1-p-Tolylethanol, (+)-
CID 6999807
4-Methyl-alpha-propylbenzenemethanol
CID 95404
4-(Trifluoromethyl)benzhydrol
CID 258897
trans-1,3-Diphenyl-2-propen-1-ol
CID 5712032

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol (CID 54581212) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol is OB1OCc2ccc(C(O)c3ccccc3)cc21.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol?
The InChIKey is MKIGPENLEQKNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO3/c16-14(10-4-2-1-3-5-10)11-6-7-12-9-18-15(17)13(12)8-11/h1-8,14,16-17H,9H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol has a molecular weight of 240.07 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-phenylmethanol is sourced from PubChem (CID 54581212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).