7-Bromo-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol

C₁₃H₈BrNO₃CAS 440122-66-7306.11 g/mol

Open in Covalent MOL file

Aryl halide Phenol

Properties

Molecular formula: C₁₃H₈BrNO₃
Molar mass: 306.11 g/mol
Exact mass: 304.9688 Da
logP: 3.67Crippen estimate
Polar surface area: 66.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, P501

Identifiers

CAS number

440122-66-7

SMILES

C1=CC(=CC=C1C2=NC3=C(O2)C(=CC(=C3)O)Br)O

InChIKey

BAAILVWEAXFTSF-UHFFFAOYSA-N

InChI

InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 7-Bromo-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(4-Bromophenyl)benzoxazole3164-13-439 % similar 2-Bromo-1,4-benzenediol583-69-736 % similar 4-Bromo-4'-hydroxybiphenyl29558-77-835 % similar 3-Bromo-4-chlorophenol13659-24-034 % similar 3-Bromo-4-fluorophenol27407-11-034 % similar 3-Bromo-4-methylphenol60710-39-634 % similar 3,5-Dibromo-4-methylphenol13979-81-233 % similar 1-(2-Bromo-4-hydroxyphenyl)ethanone61791-99-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook