Basic information
- Standard SMILES
O=C(O)CCOc1ccccc1- InChIKey
BUSOTUQRURCMCM-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Overview
3-Phenoxypropionic acid is a carboxylic acid and an aromatic ether.
Names & identifiers
- Preferred name
- 3-Phenoxypropionic acid
- IUPAC
- 3-phenoxypropanoic acid
- English name
- 3-Phenoxypropionic acid
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
3-Phenoxypropionic acid3-Phenoxypropanoic acid7170-38-9DTXSID10221921RefChem:95301DTXCID40144412230-518-43-Penoxypropionic acidPropanoic acid, 3-phenoxy-MFCD000027693-phenoxy-propanoic acid3-phenoxy-propionic acid
Show more names
AKOS BC-0462AKOS BBS-000062373-PhenoxypropionicTIMTEC-BB SBB003895RARECHEM AL BO 1278OTAVA-BB BB0125160240
beta-Phenoxypropionic acid.beta.-Phenoxypropionic acidAI3-20895STK891980AB002613-Penoxypropionicacidb-phenoxypropionate3-phenoxypropanoate
Database identifiers
- CAS
7170-38-9- PubChem CID
- 81596
- DTXSID
DTXSID10221921- ChEBI
CHEBI:169989- EC Number
- 230-518-4
- Nikkaji
- J1.846E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
Melting Point97.5 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 98 · 98-100 °C (lit.)
- Boiling point
- 235 · 235-245 °C (lit.)
- Density
- 1.1708 · 1.1708 (rough estimate)
- refractive index
- 1.5184 · 1.5184 (estimate)
- Flash point
- 243 · 243-245°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.12 · 4.12±0.10(Predicted)
- color
- White to Almost white
- BRN
- 1638040 · 1638040
- InChI
- InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
- InChIKey
- BUSOTUQRURCMCM-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCOC1=CC=CC=C1
- CAS DataBase Reference
- 7170 · 7170-38-9(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3-Phenoxypropionic acid(7170-38-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 24 · 24/25-45-36/37/39-27-26
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29189990 · 29189990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29189990
- risk_code
- 34
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- C
- safety_code
- 24/25-45-36/37/39-27-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Phenoxypropionic acid is a carboxylic acid derivative that can be used as an intermediate in pharmaceutical and chemical synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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苏州腾龙生物医药技术有限公司0731-82251112-821 18974822355 · [email protected]
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Additional notes
DefinitionChEBI: 3-Phenoxypropionic acid is an aromatic ether and a carboxylic acid.
Related reactions
38 records
Linked notes
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