3-Phenoxy-1,2-propanediol
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Basic information
- CAS
16354-93-1- Standard SMILES
OCC(O)COc1ccccc1- InChIKey
FNQIYTUXOKTMDM-UHFFFAOYSA-N- Molecular formula
- C9H12O3
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.07864424
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Phenoxy-1,2-propanediol
- IUPAC
- 3-phenoxypropane-1,2-diol
- English name
- 3-Phenoxy-1,2-propanediol
- Molecular formula
- C9H12O3
- Molecular weight
- 168.19
Names & synonyms
3-PHENOXY-1,2-PROPANEDIOL538-43-2AntodynePhenylglyceryl ether1,2-Propanediol, 3-phenoxy-Phenol glyceryl etherAntodynPhenol glycerol ether1-Phenoxy-2,3-propanediolphenoxypropanediolGlycerol alpha-monophenyl etherGlycerol alpha-phenyl ether
Show more names
u27,462PHENYL GLYCEROL1-O-Phenylglycerolphenolglyceryletherphenolglyceroletherphenylglycerylether
38D39W41IJU 27,462NSC-406489DTXSID90870597PHENOXY PROPANEDIOL 816430RefChem:861737DTXCID00818304208-692-8
Database identifiers
- CAS
16354-93-1、538-43-2、92768-70-2- PubChem CID
- 10857
- DTXSID
DTXSID90870597- UNII
- 38D39W41IJ
- EC Number
- 208-692-8
- Nikkaji
- J6.372J
Properties
Computed structural propertiesFilling in
- XLogP
- 0.7
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Organic Compounds
LogP0.7
Vapor Pressure0.00002 [mmHg]
Physical DescriptionSolid; [Merck Index] White powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 54 · 54-57 °C
- Boiling point
- 315 °C · 315 °C
- Density
- 1.225 · 1.2250
- refractive index
- 1.5606 · 1.5606 (estimate)
- Flash point
- 315 °C · 315°C
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly), Water
- form
- Solid
- pka
- 13.61 · 13.61±0.20(Predicted)
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 100% (25 of 25) of all reports.
Not Classified
Aggregated GHS information provided per 25 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummaryAn eye irritant; Causes flaccid paralysis and respiratory depression in oral lethal-dose studies of mice; [RTECS] May cause irritation; [Alfa Aesar MSDS] See 3-Methoxy-1,2-propanediol.
Hazard Classes and CategoriesNot Classified
Safety data
- rtecs
- TZ1050000
- hs_code
- 2909499000
- Toxicity
- LD50 i.p. in mice: 1280 mg/kg (Hine)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
8 records
Compound notes
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