2-Chloro-1-phenylethanol, (+)-

HCID 643323

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Basic information

CAS: 70111-05-6
Standard SMILES: O[C@H](CCl)c1ccccc1
InChIKey: XWCQSILTDPAWDP-MRVPVSSYSA-N
Molecular formula: C8H9ClO
Average molar mass: 156.61 g/mol

Names & identifiers

Preferred name: 2-Chloro-1-phenylethanol, (+)-
IUPAC: (1S)-2-chloro-1-phenylethanol
English name: (S)-2-Chloro-1-phenyl-ethanol
Molecular formula: C8H9ClO
Molecular weight: 156.61

Names & synonyms

70111-05-6(S)-2-CHLORO-1-PHENYLETHANOL(S)-(+)-2-Chloro-1-phenylethanol(+)-2-chloro-1-phenylethanolCOR4DV3VVW(S)-1-Phenyl-2-chloroethanol2-Chloro-1-phenylethanol, (+)-(S)-alpha-(Chloromethyl)benzenemethanol(S)-.ALPHA.-(CHLOROMETHYL)BENZENEMETHANOL(.ALPHA.S)-.ALPHA.-CHLOROMETHYLBENZENEMETHANOLBENZENEMETHANOL, .ALPHA.-(CHLOROMETHYL)-, (.ALPHA.S)-RefChem:468516

Show more names

(S)-2-chloro-1-phenylethano(alphaS)-alpha-ChloromethylbS(+)-2-CHLORO-1-PHENYLETHANOL(S)--2-chloro-1-phenylethyl alcohol(s)-(+)-α-(chloromethyl)benzenemethanol(S)-2-Chloro-1-phenylethanol - [C91813]

(ALPHAS)-ALPHA-CHLOROMETHYLBENZENEMETHANOLBENZENEMETHANOL, ALPHA-(CHLOROMETHYL)-, (ALPHAS)-814-028-3(1S)-2-chloro-1-phenylethanolMFCD00077692(S)-2-CHLORO-1-PHENYL-ETHANOLUNII-COR4DV3VVW(1S)-2-chloro-1-phenyl-ethanol

Database identifiers

CAS: 70111-05-6
PubChem CID: 643323
UNII: COR4DV3VVW
EC Number: 814-028-3
Nikkaji: J724.800H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 89.3

Physicochemical properties

Melting point: 140 °C · 140 °C
Boiling point: 255 ℃ · 255℃
Density: 1.185 g/mL · 1.185 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.550(lit.)
Flash point: 113 °C · 113 °C
storage temp.: 2 · 2-8°C
pka: 13.21 · 13.21±0.20(Predicted)
form: slightly viscous liquid
color: Clear, lemon/khaki/faint tan
optical activity: 20 · [α]20/D +48±2°, c = 2.8% in cyclohexane
BRN: 3648988 · 3648988
InChIKey: XWCQSILTDPAWDP-MRVPVSSYSA-N
FDA UNII: 4 DV3VVW · COR4DV3VVW
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
HS Code: 2906290090 · 2906290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2906290090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses(S)-(+)-2-Chloro-1-phenylethanol is a building block used in the preparation of enantiopure styrene oxide which may be used as an important building block itself for organic and pharmaceutical syntheses.