Basic information
- CAS
4673-48-7- Standard SMILES
Cc1ccc(C)c(OCCC(=O)O)c1- InChIKey
KDGFRUATQLBSHZ-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- 3-(2,5-Dimethylphenoxy)propanoic acid
- IUPAC
- 3-(2,5-dimethylphenoxy)propanoic acid
- English name
- 3-(2,5-DIMETHYL-PHENOXY)-PROPIONIC ACID
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
3-(2,5-dimethylphenoxy)propanoic acidRefChem:490134872-699-84673-48-73-(2,5-Dimethyl-phenoxy)-propionic acidNSC407964SCHEMBL3727479DTXSID30324908KDGFRUATQLBSHZ-UHFFFAOYSA-NHMS1762O06EAA67348MFCD03147282
Show more names
Propanoic acid, 3-(2,5-dimethylphenoxy)-
3-(2,5-dimethylphenoxy)propanoicacidAKOS000114549NSC-407964SY131179CS-0452780EN300-00123G35015Z56889404
Database identifiers
- CAS
4673-48-7- PubChem CID
- 348581
- DTXSID
DTXSID30324908- EC Number
- 872-699-8
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Melting point
- 108 · 108-110 °C(Solv: water, 50% (7732-18-5); acetic acid (64-19-7))
- Boiling point
- 306.4 · 306.4±27.0 °C(Predicted)
- Density
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- pka
- 4.24 · 4.24±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
Related reactions
1 records
Compound notes
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