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

C14H12BClO3 — CID 162648491

IUPAC(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3cccc(Cl)c3)cc21
InChIInChI=1S/C14H12BClO3/c16-12-3-1-2-9(6-12)14(17)10-4-5-11-8-19-15(18)13(11)7-10/h1-7,14,17-18H,8H2
InChIKeyLBGWVOGYSUZRIT-UHFFFAOYSA-N
MW274.51 g/mol
LogP1.64
Rot. Bonds2

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

(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (PubChem CID 162648491) has the molecular formula C14H12BClO3 and a molecular weight of 274.51 g/mol. Its IUPAC name is (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.

Molecular Properties

Compound Name(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
PubChem CID162648491
Molecular FormulaC14H12BClO3
Molecular Weight274.51 g/mol
Exact Mass274.06
IUPAC Name(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3cccc(Cl)c3)cc21
InChIInChI=1S/C14H12BClO3/c16-12-3-1-2-9(6-12)14(17)10-4-5-11-8-19-15(18)13(11)7-10/h1-7,14,17-18H,8H2
InChIKeyLBGWVOGYSUZRIT-UHFFFAOYSA-N
XLogP1.64
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.51
LogP ≤ 51.64
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

1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
CID 162662140
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
CID 162663142
1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
CID 157201026
5-[chloro-(3-chlorophenyl)methyl]-1,3-dihydro-2-benzofuran
CID 63021653
(3-chlorophenyl)-(4-iodophenyl)methanol
CID 114982492
(3-chlorophenyl)-(3-phenylphenyl)methanol
CID 171366588
1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole
CID 58404165
(3-chlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294119
[4-(aminomethyl)phenyl]-(3-chlorophenyl)methanol
CID 82026496
1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 82175281
(3-chlorophenyl)-(1,2-dihydroacenaphthylen-5-yl)methanol
CID 91678718
(3-chlorophenyl)-(3,5-difluorophenyl)methanol
CID 2757448

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The IUPAC name of (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (CID 162648491) is (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.
What is the SMILES notation for (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The canonical SMILES for (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is OB1OCc2ccc(C(O)c3cccc(Cl)c3)cc21.
What is the InChIKey of (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The InChIKey is LBGWVOGYSUZRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BClO3/c16-12-3-1-2-9(6-12)14(17)10-4-5-11-8-19-15(18)13(11)7-10/h1-7,14,17-18H,8H2.
What are the key properties of (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol has a molecular weight of 274.51 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is sourced from PubChem (CID 162648491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).