4-Chlorobenzhydrol

C13H11ClOCAS 119-56-2218.68 g/mol

Open in Covalent MOL file
OHCl
AlcoholAryl halide

Properties

Molecular formula
C13H11ClO
Molar mass
218.68 g/mol
Exact mass
218.0498 Da
Melting point
60.75 °C
Boiling point
130 °C (at 0.01 Torr)
logP
3.42Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P501

Identifiers

CAS number
119-56-2
SMILES
OC(c1ccccc1)c1ccc(Cl)cc1
InChIKey
AJYOOHCNOXWTKJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.32 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 7.27 (m, J = 7.7 Hz, 2H), 6.16 (s, 1H), 2.00 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.8, 138.8, 133.9, 128.7, 128.5, 127.9, 127.5, 126.9, 84.3.
[M + H]+
[M + H]+ Calcd for C13H12ClO 219.0571
[M + Na]+
[M + Na]+ Calcd for C13H11ClNaO 241.0391
[M − H]−
[M − H]− Calcd for C13H10ClO 217.0426
Elemental analysis
Anal. Calcd for C13H11ClO: C, 71.40; H, 5.07.

Weigh it out

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

Names and synonyms

7 names
  • Benzenemethanol, 4-chloro-α-phenyl-
  • Benzhydrol, 4-chloro-
  • 4-Chloro-α-phenylbenzenemethanol
  • p-Chlorobenzhydrol
  • (4-Chlorophenyl)phenylmethanol
  • NSC 59990
  • α-(4-Chlorophenyl)benzyl alcohol

Work with 4-Chlorobenzhydrol

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

4,4′-Dichlorobenzhydrol90-97-182 % similar Diphenylmethanol91-01-068 % similar (S)-(4-Chlorophenyl)(pyridin-2-yl)methanol176022-47-259 % similar α-(4-Chlorophenyl)-2-pyridinemethanol27652-89-759 % similar 4-Chlorobenzhydryl chloride134-83-859 % similar 4-Methylbenzhydrol1517-63-157 % similar p-Bromobenzhydryl alcohol29334-16-557 % similar 4-Fluoro-α-phenylbenzenemethanol365-22-057 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorophene120-32-1 3-Phenoxybenzyl chloride53874-66-1 3-Chlorobenzhydrol63012-03-3 4-Benzyloxychlorobenzene7700-27-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook