N-[(4-BroMophenyl)(phenyl)Methyl]acetaMide CAS#: 5580-51-8; ChemWhat Code: 787340

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameN-[(4-BroMophenyl)(phenyl)Methyl]acetaMide
IUPAC Name3-phenylphenol
Molecular StructureN-4-BroMophenylphenylMethylacetaMide-CAS-5580-51-8
CAS Registry Number 45580-51-8
MDL NumberMFCD00002294
Beilstein Registry Number1907938
Synonyms3-PHENYLPHENOL
[1,1′-Biphenyl]-3-ol
3-Hydroxybiphenyl
Biphenyl-3-ol
3-Biphenylol
(1,1′-Biphenyl)-3-ol
UNII-ZU11X47H4O
DTXSID2022462
CHEBI:34338
NSC-17588
3-HYDROXY-BIPHENYL
DTXCID602462
3-Biphenylol (8CI)
629-441-2
inchi=1/c12h10o/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13
ubxyxcrcokczit-uhfffaoysa-n
580-51-8
m-Phenylphenol
m-Hydroxydiphenyl
m-Hydroxybiphenyl
3-Hydroxydiphenyl
3-phenyl phenol
Phenol, m-phenyl-
MFCD00002294
NSC 17588
ZU11X47H4O
3-phenyphenol
3-phenyl-phenol
3-hydroxy biphenyl
3-Phenylphenol, 85%
SCHEMBL51869
BIDD:ER0167
SCHEMBL277850
SCHEMBL533504
CHEMBL122570
SCHEMBL3145839
SCHEMBL3774002
SCHEMBL3861765
SCHEMBL3990520
SCHEMBL6969894
SCHEMBL8471292
SCHEMBL10978839
SCHEMBL11345498
AAA58051
NSC17588
Tox21_303813
BBL019899
STL196681
AKOS002678496
CS-W017699
DS-5096
NCGC00356994-01
CAS-580-51-8
SY051510
DB-014321
3-Phenylphenol,90% remainder 4-Phenylphenol
NS00125591
P0768
ST50405719
D70321
EN300-122583
Q27115998
W5B
Molecular FormulaC12H10O
Molecular Weight170.21
InChIInChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H
InChI KeyUBXYXCRCOKCZIT-UHFFFAOYSA-N
SMILESC1=CC=C(C=C1)C2=CC(=CC=C2)O
Patent Information
Patent IDTitlePublication Date
CN117069555Synthesis method of substituted phenol2023
WO2015/7615PHENYL CARBAMATES AND THEIR USE AS INHIBITORS OF THE FATTY ACID AMIDE HYDROLASE (FAAH) ENZYME AND MODULATORS OF THE D3 DOPAMINE RECEPTOR (D3DR)2015
WO2005/90330N-PIPERIDINE DERIVATES AS CCR3 MODULATORS2005
US2003/191349Process for the preparation of phenylphenol compounds2003
US2003/191312Kinase inhibitor scaffolds and methods for their preparation2003
US6335327Benzoheterocyclic derivatives2002

Physical Data

AppearanceLight brown or white powder
Melting Point, °C
75 – 77
74 – 75
75 – 80
77 – 78
77
80
164 – 165
Description (Association (MCS))Solvent (Association (MCS))Comment (Adsorption (MCS))Partner (Association (MCS))
Further physical properties of the adsorbed moleculemethanol, H2O
Ratio of solvents: 3:2 v/v		Zorbax CN

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6400
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1100.6
Chemical shifts, Spectrum13Cchloroform-d1101
Chemical shifts, Spectrum13Cdimethylsulfoxide-d6101
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts, Spectrum13Cchloroform-d1
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
ATR (attenuated total reflectance), Bands
Bandsneat liquid
ATR (attenuated total reflectance), Intensity of IR bands, Bands
ATR (attenuated total reflectance), Bands
Spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
UV/VIS
Absorption maximacyclohexane249, 281, 290
Absorption maximaaq. HCl250
Absorption maximaaq. NaOH305
Spectrumethanol

Route of Synthesis (ROS)

Route of Synthesis (ROS) of N-[(4-BroMophenyl)(phenyl)Methyl]acetaMide CAS 5580-51-8
Route of Synthesis (ROS) of N-[(4-BroMophenyl)(phenyl)Methyl]acetaMide CAS 5580-51-8
ConditionsYield
With hydrogen bromide; oxygen; copper(ll) bromide In 1,4-dioxane; water at 20℃; for 20h; Time; Sealed tube;99%
With tetrakis(acetonitrile)palladium(II) bis(tetrafluoroborate); 6,6′-dimethyl-2,2′-bipyridine; sodium anthraquinone-2-sulfonate; oxygen In water; dimethyl sulfoxide at 80℃; under 760.051 Torr; for 48h;93%
With iodine; dimethyl sulfoxide In nitromethane at 100℃; for 24h; Reagent/catalyst; Solvent; Sealed tube; Green chemistry;92%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP261, 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

Other Data

TransportationUnder room temperature away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
Molecular Weight170.211
logP3.556
HBA0
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)20.23
Rotatable Bond (RotB)1
Matching Veber Rules2

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