CAS 7598-80-3 alpha-Phenyl[1,1'-biphenyl]-4-methanol (HCID 95512)

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Basic information

CAS: 7598-80-3
Standard SMILES: OC(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: WMFZVLIHQVUVGO-UHFFFAOYSA-N
Molecular formula: C19H16O
Average molar mass: 260.3 g/mol
Monoisotopic mass: 260.12011513

Names & identifiers

Preferred name: alpha-Phenyl[1,1'-biphenyl]-4-methanol
IUPAC: phenyl-(4-phenylphenyl)methanol
English name: alpha-phenyl[1,1'-biphenyl]-4-methanol
Molecular formula: C19H16O
Molecular weight: 260.32974

Names & synonyms

7598-80-3alpha-phenyl[1,1'-biphenyl]-4-methanolEINECS 231-506-1alpha-Phenyl(1,1'-biphenyl)-4-methanolNSC 16333RefChem:111371231-506-1[1,1'-Biphenyl]-4-yl(phenyl)methanolphenyl-(4-phenylphenyl)methanolBifonazole EP Impurity A4-Phenylbenzhydrol4-Biphenylylphenylcarbinol

Show more names

Bibenzazole EP Impurity Aα-Phenylbiphenyl-4-methanolBiphenyl-4-Yl-Phenyl-Methanolα-(4-Biphenylyl)benzyl alcoholA-PHENYL-1,1BIPHENYL-4-METHANOL1-cyclopentyl-3-methyl-1-butanone

(RS)-(Biphenyl-4-yl)phenylmethanolMFCD00183351NSC-16333p-Phenylbenzhydrol[1,?1'-?Biphenyl]?-?4-?yl(phenyl)?methanolPhenyl(biphenyl-4-yl)methanolalpha-Phenylbiphenyl-4-methanolalpha-(4-Biphenylyl)benzyl alcohol

Database identifiers

CAS: 7598-80-3
PubChem CID: 95512
DTXSID: DTXSID001032775
UNII: D37SST389K

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 267

Physicochemical properties

Melting point: 95 · 95-96 °C
Boiling point: 258 · 258-260 °C(Press: 17 Torr)
Density: 1.12 · 1.120±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly), Toluene (Slightly)
pka: 13.45 · 13.45±0.20(Predicted)
form: Solid
color: White to Off-White
InChI: InChI=1S/C19H16O/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19-20H
InChIKey: WMFZVLIHQVUVGO-UHFFFAOYSA-N
SMILES: C1(C=CC(C(O)C2C=CC=CC=2)=CC=1)C1C=CC=CC=1
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 410 · H410
Precautionary statements: 273 · P273-P391-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H400 (98.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 64 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAquatic Acute 1 (98.4%)

Safety data

Signal word: Warning
Symbol(GHS): GHS09
Hazard statements: H410
Precautionary statements: P273-P391-P501

Chemistry & industry

Applications · 1 item

Uses[1,1'-Biphenyl]-4-yl(phenyl)methanol (Bifonazole EP Impurity A) is a Bifonazole (B383400), an anti-fungal agent used in the treatment of skin diseases. Causes an increase in Ca2+ concentration and triggers cell death in PC3 human prostate cancer cells.