3-(Benzyloxy)propane-1,2-diol
Basic information
- CAS
17325-85-8- Standard SMILES
OC[C@H](O)COCc1ccccc1- InChIKey
LWCIBYRXSHRIAP-JTQLQIEISA-N- Molecular formula
- C10H14O3
- Average molar mass
- 182.22 g/mol
- Monoisotopic mass
- 182.0942943
Names & identifiers
- Preferred name
- 3-(Benzyloxy)propane-1,2-diol
- IUPAC
- (2S)-3-phenylmethoxypropane-1,2-diol
- English name
- (S)-(-)-3-Benzyloxy-1,2-propanediol
- Molecular formula
- C10H14O3
- Molecular weight
- 182.22
Names & synonyms
DTXSID90938348RefChem:494306DTXCID901366886225-358-73-(Benzyloxy)propane-1,2-diol17325-85-8(S)-3-(benzyloxy)propane-1,2-diol(S)-(-)-3-Benzyloxy-1,2-propanediol(2S)-3-(benzyloxy)propane-1,2-diol(2S)-3-phenylmethoxypropane-1,2-diolMFCD000779141-O-Benzyl-sn-glycerol
Show more names
1-BENZYL-SN-GLYCEROLO-Benzyl-sn-glycerol(S)-(-)-Benzylglycerol(S)-(-)-1-BENZYLGLYCEROL(S)-(-)-1-BENZYLGLYCEROL 98%(S)-(-)-1-Benzylglycerol,98%(S)-3-BENZYLOXY-1,2-PROPANEDIOL
1,2-Propanediol, 3-(phenylmethoxy)-, (2S)-SCHEMBL508126CS-W017108(S)-(-)-Glycerol alpha-Benzyl EtherE10198(S)-(-)-3-Benzyloxy-1,2-propanediol, 99%(S)-Glycerol 1-benzyl ether(2S)-3-(benzyloxy)-1,2-propanediol
Database identifiers
- CAS
17325-85-8、4799-67-1- PubChem CID
- 6950841
- DTXSID
DTXSID90938348- ChEMBL
CHEMBL463584- EC Number
- 225-358-7、605-668-2
- Nikkaji
- J72.444K
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Melting point
- 24 · 24-26 °C(lit.)
- Boiling point
- 261 °C · 261 °C(lit.)
- alpha
- -5.5 o · -5.5o (C=20% IN CHLOROFORM)
- Density
- 1.0966 · 1.0966 (rough estimate)
- refractive index
- -5.5 ° · -5.5 ° (C=20, CHCl3)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 13.65 · 13.65±0.20(Predicted)
- form
- powder to lump to clear liquid
- color
- White or Colorless to Light yellow
- optical activity
- 20 · [α]20/D 5.5±0.5°, c = 20% in chloroform
- BRN
- 2415534 · 2415534
- CAS DataBase Reference
- 17325 · 17325-85-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- F
- 3-10
- wgk
- 3
- hs_code
- 2905399590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses(S)-(-)-3-Benzyloxy-1,2-propanediol is a useful building block. It is used in the preparation of the nucleotide analog (S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cystosine with antiviral activities. It is also used to synthesize cationic cardiolipin analogs with drug delivery systems such as transfection reagents.
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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