3,3-Diphenylpropanol

HCID 29908

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Basic information

CAS: 20017-67-8
Standard SMILES: OCCC(c1ccccc1)c1ccccc1
InChIKey: IDCXQMVSIIJUEH-UHFFFAOYSA-N
Molecular formula: C15H16O
Average molar mass: 212.29 g/mol
Monoisotopic mass: 212.12011513

Names & identifiers

Preferred name: 3,3-Diphenylpropanol
IUPAC: 3,3-diphenylpropan-1-ol
English name: 3,3-Diphenylpropanol
Molecular formula: C15H16O
Molecular weight: 212.29

Names & synonyms

3,3-DIPHENYLPROPANOL20017-67-83,3-Diphenyl-1-propanol3,3-diphenylpropan-1-olBenzenepropanol, gamma-phenyl-Benzenepropanol, .gamma.-phenyl-Z9WM77NZ5VEINECS 243-466-2NSC-74499DTXSID70173831.GAMMA.-PHENYLBENZENEPROPANOLNSC 74499

Show more names

3,3-Dimethyl-1-propanol3,3-Diphenyl-1-propanol 98%3,3-Diphenyl-1-propanol >3,3-DIPHENYL-1-PROPANOL-PHENYLBENZENEPROPANOL3,3-DIPHENYL-1-PROPANOL CORPORATION STANDARD 96+%

RefChem:485619DTXCID8096322GAMMA-PHENYLBENZENEPROPANOL243-466-23,3-diphenyl-propan-1-olMFCD00002930diphenylethylcarbinol1-Propanol, 3,3-diphenyl-

Database identifiers

CAS: 20017-67-8
PubChem CID: 29908
DTXSID: DTXSID70173831
UNII: Z9WM77NZ5V
EC Number: 243-466-2
Nikkaji: J23.151G

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 160

Experimental & physicochemical properties

Kovats Retention Index1800

Physicochemical properties

Melting point: 20 · 20-22 °C(Solv: heptane (142-82-5))
Boiling point: 185 °C10 · 185 °C10 mm Hg(lit.)
Density: 1.067 g/mL · 1.067 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.584(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Acetonitrile (Slightly), Chloroform (Slightly)
form: Oil
pka: 14.97 · 14.97±0.10(Predicted)
color: Colourless
InChI: 1S/C15H16O/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKey: IDCXQMVSIIJUEH-UHFFFAOYSA-N
SMILES: OCCC(c1ccccc1)c2ccccc2
CAS DataBase Reference: 20017 · 20017-67-8(CAS DataBase Reference)
FDA UNII: 9 WM77NZ5V · Z9WM77NZ5V
NIST Chemistry Reference: Benzenepropanol, «gamma»-phenyl-(20017-67-8)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H318-H413
Precautionary statements: 280 · P280-P301+P310-P305+P351+P338
PPE: Eyeshields, Gloves
Hazard Codes: Xi
WGK Germany: 3 · 3
HS Code: 2906.29 · 2906.29.6000
HazardClass: IRRITANT
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 2906.29.6000
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: Xi
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H301-H318-H413
Precautionary statements: P280-P301+P310-P305+P351+P338

Chemistry & industry

Applications

Uses3,3-Diphenyl-1-propanol has been used in the preparation of novel and very potent prostacyclin (PGI2) agonists.

General Description3,3-Diphenyl-1-propanol undergoes cobalt-catalyzed hydroformylation reaction to give the corresponding aldehyde and 1,1-diphenylethylene.