2-Benzylpropane-1,3-diol

HCID 520241

Notes Reactions

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Basic information

CAS: 2612-30-8
Standard SMILES: OCC(CO)Cc1ccccc1
InChIKey: LODRGECCKZZTEQ-UHFFFAOYSA-N
Molecular formula: C10H14O2
Average molar mass: 166.22 g/mol
Monoisotopic mass: 166.09937969

Names & identifiers

Preferred name: 2-Benzylpropane-1,3-diol
IUPAC: 2-benzylpropane-1,3-diol
English name: 1,3-Propanediol, 2-(phenylMethyl)-
Molecular formula: C10H14O2
Molecular weight: 166.22

Names & synonyms

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 #

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 104

Physicochemical properties

Melting point: 68 · 68-70 °C
Boiling point: 143 · 143-145 °C(Press: 0.5 Torr)
Density: 1.103 · 1.103±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 14.49 · 14.49±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Benzyl-1,3-propanediol is used as a reagent in the asymmetric synthesis of pseudosymmetric sulfoximine inhibitors against HIV-1 protease. Also used as a reagent in the synthesis of N-(3-acyloxy-2-benzylpropyl)-N''-(4-hydroxy-3-methoxybenzyl)thiourea derivatives as potent vanilloid receptor agonists and analgesics.