3-Chloro-1-phenyl-1-propanol

C₉H₁₁ClOCAS 18776-12-0170.64 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide

Properties

Molecular formula: C₉H₁₁ClO
Molar mass: 170.64 g/mol
Exact mass: 170.0498 Da
Density: 1.1344 g/mL (at 20 °C)
Melting point: 30–32 °C
Boiling point: 130–132 °C
logP: 2.35Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed60% of notifiers
H315 Causes skin irritation40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H335 May cause respiratory irritation20% of notifiers
H341 Suspected of causing genetic defects20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18776-12-0

SMILES

OC(CCCl)c1ccccc1

InChIKey

JZFUHAGLMZWKTF-UHFFFAOYSA-N

InChI

InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2

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.