(1R)-3-Chloro-1-phenyl-propan-1-ol

C9H11ClOCAS 100306-33-0170.64 g/mol

Open in Covalent MOL file
ClOH
AlcoholAlkyl halide

Properties

Molecular formula
C9H11ClO
Molar mass
170.64 g/mol
Exact mass
170.0498 Da
logP
2.35Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 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
100306-33-0
SMILES
C1=CC=C(C=C1)[C@@H](CCCl)O
InChIKey
JZFUHAGLMZWKTF-SECBINFHSA-N
InChI
InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/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, 1H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 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.

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Names and synonyms

1 name
  • (1R)-3-Chloro-1-phenylpropan-1-ol

Work with (1R)-3-Chloro-1-phenyl-propan-1-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

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.

(-)-3-Chloro-1-phenyl-1-propanol100306-34-1Enantiomer 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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