p-Phenylendimethanol

1,4-Benzenedimethanol

HCID 11506CAS 589-29-7

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Grundinformationen

Standard-SMILES: OCc1ccc(CO)cc1
InChIKey: BWVAOONFBYYRHY-UHFFFAOYSA-N
Summenformel: C8H10O2
Durchschnittliche Molmasse: 138,16 g/mol
Monoisotopische Masse: 138,06807956

Namen und Bezeichner

Bevorzugter Name: 1,4-Benzenedimethanol
IUPAC: [4-(hydroxymethyl)phenyl]methanol
Lokaler Name: p-Phenylendimethanol
Englischer Name: 1,4-Benzenedimethanol
Summenformel: C8H10O2
Molmasse: 138.16

Namen und Synonyme

1,4-BENZENEDIMETHANOL589-29-71,4-phenylenedimethanolTerephthalyl alcoholp-Xylyl alcoholp-Xylylenediol4-(hydroxymethyl)benzyl alcoholUNII-4919Q1C910NSC-5097EINECS 209-641-2AI3-252224919Q1C910

Weitere Namen anzeigen

1,4-DI(HYDROXYMETHYL)BENZENEPXGNSC 5097XYLENEGLYCOL-PP-XYLENE GLYCOL

DTXSID1060427RefChem:73064DTXCID6042490209-641-2BWVAOONFBYYRHY-UHFFFAOYSA-NInChI=1/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6Hp-Xylylene glycol[4-(hydroxymethyl)phenyl]methanol

Datenbank-Bezeichner

CAS: 589-29-7
PubChem CID: 11506
DTXSID: DTXSID1060427
ChEMBL: CHEMBL4536209
UNII: 4919Q1C910
EC Number: 209-641-2
Nikkaji: J101.259B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 73,3

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-118 °C(lit.)
Siedepunkt: 138 · 138-143 °C1 mm Hg(lit.)
Dichte: 1.0742 · 1.0742 (rough estimate)
Brechungsindex: 1.509 · 1.5090 (estimate)
Flammpunkt: 138 · 138-143°C/1mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 14.02 · 14.02±0.10(Predicted)
Aggregatzustand: Crystalline Powder or Needles
Farbe: White to light yellow
Wasserlöslichkeit: Soluble in ether, toluene, methanol and hot water.
BRN: 2042077 · 2042077
InChI: 1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
InChIKey: BWVAOONFBYYRHY-UHFFFAOYSA-N
SMILES: OCc1ccc(CO)cc1
CAS Datenbank: 589 · 589-29-7(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,4-Benzenedimethanol(589-29-7)
EPA chemische Informationen: 1 · 1,4-Benzenedimethanol (589-29-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)

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

Gefahrenhinweise

Regulatory InformationChemical: 1,4-Benzenedimethanol

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29062900
risk_code: 20/22
hazard_code: Xn
safety_code: 22-24/25-9-7-23
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,4-Benzenedimethanol: ACTIVE

Anwendungen

Verwenden1,4-Benzenedimethanol is used as an organic synthesis intermediate. It is also used for preparation of soluble polyphenylene and p-tolyl-methanol.