CAS 1988-89-2 4-(1-Phenylethyl)phenol (HCID 94763)

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Basic information

CAS: 1988-89-2
Standard SMILES: CC(c1ccccc1)c1ccc(O)cc1
InChIKey: XHASMJXNUHCHBL-UHFFFAOYSA-N
Molecular formula: C14H14O
Average molar mass: 198.26 g/mol
Monoisotopic mass: 198.10446507

Names & identifiers

Preferred name: 4-(1-Phenylethyl)phenol
IUPAC: 4-(1-phenylethyl)phenol
English name: 1-(p-Hydroxyphenyl)1-phenylethane
Molecular formula: C14H14O
Molecular weight: 198.26

Names & synonyms

4-(1-Phenylethyl)phenol1988-89-2Phenol, 4-(1-phenylethyl)-Styrolfenol4-(Phenylethylidene)phenolp-(alpha-Methylbenzyl)phenol4-(alpha-Methylbenzyl)phenolp-(1-Phenylethyl)phenolStyrolfenol [Czech]NSC 18591-(4-Hydroxyphenyl)-1-phenylethane1-Phenyl-1-(4-hydroxyphenyl)ethane

Show more names

Ai3-08262UNII:4G5CEI3415α-Methylbenzyl-p-phenolp-(α-Methylbenzyl)phenol4-(α-Methylbenzyl)phenol4-(1-PHENYL-ETHYL)-PHENOLPhenol,4-(1-phenylethyl)-

4-(1-Fenylethyl)fenolPhenol, p-(.alpha.-methylbenzyl)-NSC 605864-(.alpha.-Methylbenzyl)phenol4-(1-Fenylethyl)fenol [Czech]Phenol, p-(alpha-methylbenzyl)-EINECS 217-864-1p-(.alpha.-Methylbenzyl)phenol

Database identifiers

CAS: 1988-89-2
PubChem CID: 94763
DTXSID: DTXSID20862809
UNII: 4G5CEI3415
EC Number: 217-864-1
Nikkaji: J2.137G

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 176

Experimental & physicochemical properties

Chemical ClassesAlkylphenol

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 64 °C · 64 °C
Boiling point: 295.58 °C · 295.58°C (rough estimate)
Density: 1.0074 · 1.0074 (rough estimate)
refractive index: 1.5381 · 1.5381 (estimate)
pka: 10.42 · 10.42±0.10(Predicted)
InChI: InChI=1S/C14H14O/c1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13/h2-11,15H,1H3
InChIKey: XHASMJXNUHCHBL-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C(C2=CC=CC=C2)C)C=C1
FDA UNII: 4 G5CEI3415 · 4G5CEI3415
EPA Substance Registry System: 4 · Phenol, 4-(1-phenylethyl)- (1988-89-2)
Symbol(GHS)