p-Phenylbenzylalkohol

(1,1'-Biphenyl)-4-methanol

HCID 19186CAS 3597-91-9

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Grundinformationen

Standard-SMILES: OCc1ccc(-c2ccccc2)cc1
InChIKey: AXCHZLOJGKSWLV-UHFFFAOYSA-N
Summenformel: C13H12O
Durchschnittliche Molmasse: 184,23 g/mol
Monoisotopische Masse: 184,088815

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: (1,1'-Biphenyl)-4-methanol
IUPAC: (4-phenylphenyl)methanol
Lokaler Name: p-Phenylbenzylalkohol
Englischer Name: 4-Biphenylmethanol
Summenformel: C13H12O
Molmasse: 184.23

Namen und Synonyme

4-BIPHENYLMETHANOL3597-91-94-Hydroxymethylbiphenyl4-(Hydroxymethyl)biphenyl(1,1'-Biphenyl)-4-methanol[1,1'-Biphenyl]-4-methanolGN8BN8XCF5NSC-84169NSC-233860DTXSID5075234RefChem:518562DTXCID3039119

Weitere Namen anzeigen

4-BPMANSC 2338604-DIPHENYLMETHANOLRARECHEM AL BD 01064-BIPHENYLYL-METHANOL

222-745-2[1,1'-Biphenyl]-4-ylmethanol(4-phenylphenyl)methanolbiphenyl-4-ylmethanol4-Phenylbenzyl alcoholBiphenyl-4-methanolp-Phenylbenzyl alcohol4HMB

Datenbank-Bezeichner

CAS: 3597-91-9
PubChem CID: 19186
DTXSID: DTXSID5075234
ChEMBL: CHEMBL332299
UNII: GN8BN8XCF5
EC Number: 222-745-2
Nikkaji: J70.034G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 153

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-100 °C (lit.)
Siedepunkt: 184 °C · 184 °C / 11mmHg
Dichte: 1.012 · 1.0120 (rough estimate)
Brechungsindex: 1.5928 · 1.5928 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 25 mg/mL · acetone: soluble25mg/mL
pka: 14.26 · 14.26±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 1937761 · 1937761
InChI: InChI=1S/C13H12O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2
InChIKey: AXCHZLOJGKSWLV-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)=CC=C(CO)C=C1
CAS Datenbank: 3597 · 3597-91-9(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Biphenylmethanol (3597-91-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 29062900
RTECS-Nr.: DV5425000
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-24/25-36-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.

Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.