2-Benzylpropane-1,3-diol

HCID 520241CAS 2612-30-8

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Grundinformationen

Standard-SMILES: OCC(CO)Cc1ccccc1
InChIKey: LODRGECCKZZTEQ-UHFFFAOYSA-N
Summenformel: C10H14O2
Durchschnittliche Molmasse: 166,22 g/mol
Monoisotopische Masse: 166,09937969

Namen und Bezeichner

Bevorzugter Name: 2-Benzylpropane-1,3-diol
IUPAC: 2-benzylpropane-1,3-diol
Englischer Name: 1,3-Propanediol, 2-(phenylMethyl)-
Summenformel: C10H14O2
Molmasse: 166.22

Namen und Synonyme

2612-30-82-benzylpropane-1,3-diolRefChem:465721839-825-32-Benzyl-1,3-propanediol1,3-Propanediol, 2-(phenylmethyl)-MFCD006663862-Benzyl-13-propanediol2-benzyl-propane-1,3-diol2-(Phenylmethyl)-1,3-propanediol2-Benzyl propane-1,3-diol2-Benzyl-1,3-propanediol #

Weitere Namen anzeigen

SCHEMBL5161982SCHEMBL90470502-Benzyl-1 pound not3-propanediolCAA61230CS-M1742AKOS017516365SB84951CS-14499

Datenbank-Bezeichner

CAS: 2612-30-8
PubChem CID: 520241
EC Number: 839-825-3
Nikkaji: J803.765E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 104

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-70 °C
Siedepunkt: 143 · 143-145 °C(Press: 0.5 Torr)
Dichte: 1.103 · 1.103±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 14.49 · 14.49±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.