rel-(1R,2S)-2-Phenylcyclohexanol

HCID 102793

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Basic information

CAS: 2362-61-0
Standard SMILES: O[C@@H]1CCCC[C@H]1c1ccccc1
InChIKey: AAIBYZBZXNWTPP-NWDGAFQWSA-N
Molecular formula: C12H16O
Average molar mass: 176.25 g/mol
Monoisotopic mass: 176.12011513

Names & identifiers

Preferred name: rel-(1R,2S)-2-Phenylcyclohexanol
IUPAC: trans-(1R,2S)-2-phenylcyclohexan-1-ol
English name: trans-2-Phenyl-1-cyclohexanol
Molecular formula: C12H16O
Molecular weight: 176.26

Names & synonyms

2362-61-02-Phenylcyclohexanol, trans-rel-(1R,2S)-2-phenylcyclohexanol452WZ637M8RefChem:1097980219-111-2trans-2-Phenyl-1-cyclohexanol(1R,2S)-2-phenylcyclohexanol98919-68-7trans-2-Phenylcyclohexanol(1R,2S)-2-phenylcyclohexan-1-ol(1R,2S)-(-)-trans-2-Phenyl-1-cyclohexanol

Show more names

Phenylcyclohexanolcis-freeTRANS-2-PHENYL-CYCLOHEXANOL2-PHENYL-CYCLOHEXANOL(TRANS)rel-2α*-Phenylcyclohexane-1β*-olrel-(1α*)-2β*-Phenylcyclohexanol

Cyclohexanol, 2-phenyl-, (1R,2S)-rel-(1R,2S)-2-Phenyl-1-cyclohexanolMFCD00003865MFCD00075488(-)-trans-2-phenylcyclohexanol(1R-Trans)-2-phenylcyclohexanolCyclohexanol, 2-phenyl-, trans-(+/-)-trans-2-phenylcyclohexanol

Database identifiers

CAS: 2362-61-0、98919-68-7
PubChem CID: 102793
DTXSID: DTXSID6022185
UNII: 452WZ637M8、O5411L8484
EC Number: 219-111-2
Nikkaji: J209.407J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 53 · 53-55 °C(lit.)
Boiling point: 152 · 152-155 °C16 mm Hg(lit.)
Density: 0.9452 · 0.9452 (rough estimate)
refractive index: 1.5091 · 1.5091 (estimate)
Flash point: 230 °F · >230 °F
pka: 15.05 · 15.05±0.40(Predicted)
form: powder to crystal
color: White to Almost white
BRN: 3198908 · 3198908
FDA UNII: 452 WZ637M8 · 452WZ637M8
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 402 · H402
Precautionary statements: 273 · P273-P501
Safety Statements: 22 · 22-24/25
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1(a)
PackingGroup: I
HS Code: 2906290090 · 2906290090

Safety & regulation

Safety data

wgk: 3
ridadr: 2811
hs_code: 2906290090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
hazard_class: 6.1(a)
packing_group: I
Hazard statements: H402
Precautionary statements: P273-P501

Chemistry & industry

Applications

Usestrans-2-Phenyl-1-cyclohexanol was used as a chiral derivatizing reagent to determine absolute configuration of α-chiral carboxylic acids by 1H NMR. Also, it was used for studying QSARs for baseline toxicity.