CAS 2491-32-9 Benzyl 4-hydroxyphenyl ketone (HCID 75607)

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Basic information

CAS: 2491-32-9
Standard SMILES: O=C(Cc1ccccc1)c1ccc(O)cc1
InChIKey: JBQTZLNCDIFCCO-UHFFFAOYSA-N
Molecular formula: C14H12O2
Average molar mass: 212.24 g/mol
Monoisotopic mass: 212.08372962

Names & identifiers

Preferred name: Benzyl 4-hydroxyphenyl ketone
IUPAC: 1-(4-hydroxyphenyl)-2-phenylethanone
English name: Benzyl 4-hydroxyphenyl ketone
Molecular formula: C14H12O2
Molecular weight: 212.24

Names & synonyms

Benzyl 4-hydroxyphenyl ketone2491-32-91-(4-hydroxyphenyl)-2-phenylethanone4-HydroxydeoxybenzoinEthanone, 1-(4-hydroxyphenyl)-2-phenyl-Acetophenone, 4'-hydroxy-2-phenyl-p-(Phenylacetyl)phenolBenzyl p-hydroxyphenyl ketone4-Hydroxydesoxybenzoin4'-Hydroxy-2-phenylacetophenoneEINECS 219-654-5DTXSID30179617

Show more names

4-HYDROXYDEOXYBENZOIN 97%4-HYDROXYPHENYL BENZYL KETONE 7%

RefChem:118848DTXCID90102108219-654-5JBQTZLNCDIFCCO-UHFFFAOYSA-N1-(4-hydroxyphenyl)-2-phenylethan-1-one4'-HydroxydeoxybenzoinMFCD000023604-hydroxyphenyl benzyl ketone

Database identifiers

CAS: 2491-32-9
PubChem CID: 75607
DTXSID: DTXSID30179617
ChEMBL: CHEMBL1904584
ChEBI: CHEBI:192647
UNII: PB47WD2SDR
EC Number: 219-654-5
Nikkaji: J191.980F

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 148 · 148-151 °C (lit.)
Boiling point: 403.3 · 403.3±20.0 °C(Predicted)
Density: 1.178 · 1.178±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 8.12 · 8.12±0.15(Predicted)
color: White to Orange to Green
InChI: 1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKey: JBQTZLNCDIFCCO-UHFFFAOYSA-N
SMILES: Oc1ccc(cc1)C(=O)Cc2ccccc2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29145000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements

Chemistry & industry

Preparation methods · 1 item

Preparation– Obtained by reaction of phenylacetic acid with phenol, in the presence of zinc chloride (Nencki reaction), in the presence of zinc chloride and phosphorous oxychloride for 24 h at r.t. (75%) ; in the presence of polyphosphoric acid in a boiling water bath for 15 min (28%) or at 100° (19%) ; in the presence of boron trifluoride at 80° for 2 h (87%) ; in the presence of boron trifluoride etherate under argon on a water bath for 1.5 h (75%).