(-)-3-Chloro-1-phenyl-1-propanol

C9H11ClOCAS 100306-34-1170.64 g/mol

Open in Covalent MOL file
OHCl
AlcoholAlkyl halide

Properties

Molecular formula
C9H11ClO
Molar mass
170.64 g/mol
Exact mass
170.0498 Da
Melting point
56–57 °C
logP
2.35Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
100306-34-1
SMILES
O[C@@H](CCCl)c1ccccc1
InChIKey
JZFUHAGLMZWKTF-VIFPVBQESA-N
InChI
InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m0/s1
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 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), 5.09 (t, J = 7.0 Hz, 1H), 3.53 (t, J = 7.0 Hz, 2H), 2.61 (q, J = 7.0 Hz, 2H), 2.00 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.8, 128.5, 127.5, 126.9, 75.2, 42.8, 38.4.
[M + H]+
[M + H]+ Calcd for C9H12ClO 171.0571
[M + Na]+
[M + Na]+ Calcd for C9H11ClNaO 193.0391
[M − H]−
[M − H]− Calcd for C9H10ClO 169.0426
Elemental analysis
Anal. Calcd for C9H11ClO: C, 63.35; H, 6.50.

Weigh it out

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Names and synonyms

8 names
  • Benzenemethanol, α-(2-chloroethyl)-, (αS)-
  • Benzenemethanol, α-(2-chloroethyl)-, (S)-
  • (αS)-α-(2-Chloroethyl)benzenemethanol
  • (S)-3-Chloro-1-phenyl-1-propanol
  • (S)-(-)-3-Chloro-1-phenyl-1-propanol
  • (S)-3-Chloro-1-phenyl-propanol
  • (S)-1-Phenyl-3-chloro-1-propanol
  • (1S)-3-Chloro-1-phenylpropan-1-ol

Work with (-)-3-Chloro-1-phenyl-1-propanol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1R)-3-Chloro-1-phenyl-propan-1-ol100306-33-0Enantiomer 3-Chloro-1-phenyl-1-propanol18776-12-0Stereo not defined

Similar compounds

Benzenemethanol, alpha-(2-chloroethyl)-4-methyl-22422-27-163 % similar (R)-2-Chloro-1-phenylethanol56751-12-363 % similar 1-Phenyl-1-pentanol583-03-955 % similar (1R)-(-)-1-Phenylethane-1,2-diol16355-00-354 % similar (S)-(+)-1-Phenyl-1,2-ethanediol25779-13-954 % similar 1-Phenyl-1,2-ethanediol7138-28-554 % similar 1-Phenyl-1,2-ethanediol93-56-154 % similar 3-(Methylamino)-1-phenyl-1-propanol42142-52-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl 2-chloroethyl ether17229-17-3 4-(2-Chloroethyl)phenyl methyl ether18217-00-0 4-Chlorobenzenepropanol6282-88-8

Elsewhere

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