DL-2-Phenoxypropionic acid

HCID 13658

Notes Reactions

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Basic information

CAS: 940-31-8
Standard SMILES: CC(Oc1ccccc1)C(=O)O
InChIKey: SXERGJJQSKIUIC-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: DL-2-Phenoxypropionic acid
IUPAC: 2-phenoxypropanoic acid
English name: 2-Phenoxypropionic acid
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

2-Phenoxypropionic acid940-31-8Propanoic acid, 2-phenoxy-dl-2-Phenoxypropionic acidDTXSID10870812RefChem:890202-POPADTXCID60818502213-370-52-Phenoxypropanoic acidalpha-Methylphenoxyacetic acidphenoxypropionic acid

Show more names

PHD-0-012-PhenoxyAKOS BBB/2412-Phenoxypropi2-Phenoxypropionsure2-phenoxy-propanoicaci2-phenoxy-propionicacia-Phenoxypropionic acid

Acide phenoxy-2-propioniquePROPIONIC ACID, 2-PHENOXY-MFCD00002643(2RS)-2-phenoxypropionic acid.alpha.-Phenoxypropionic acid1912-21-6.alpha.-Methylphenoxyacetic acidalpha-Phenoxypropionic acid

Database identifiers

CAS: 940-31-8
PubChem CID: 13658
DTXSID: DTXSID10870812
ChEBI: CHEBI:169988
EC Number: 213-370-5
Nikkaji: J60.130F

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 112 · 112-115 °C (lit.)
Boiling point: 265 °C · 265 °C (lit.)
Density: 1.1708 · 1.1708 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
Flash point: 265 °C · 265°C
storage temp.: Store at room temperature
pka: 3.22 · 3.22±0.10(Predicted)
form: powder to crystal
color: White to Almost white
BRN: 3198799 · 3198799
InChI: InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
InChIKey: SXERGJJQSKIUIC-UHFFFAOYSA-N
SMILES: C(O)(=O)C(OC1=CC=CC=C1)C
CAS DataBase Reference: 940 · 940-31-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 2 · Propanoic acid, 2-phenoxy-(940-31-8)
EPA Substance Registry System: 2 · Propanoic acid, 2-phenoxy- (940-31-8)
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-P305+P351+P338
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38-34
Safety Statements: 24 · 24/25-45-36/37/39-27-26
WGK Germany: 1 · 1
RTECS: 6515000 · UF6515000
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: 1
tsca: TSCA listed
rtecs: UF6515000
hs_code: 29189900
risk_code: 36/37/38-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,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-P305+P351+P338

Chemistry & industry

Applications

Uses2-Phenoxypropionic Acid is used in organic chemistry reduction reactions. Used in the synthesis of PPAR (peroxisome proliferator-activated receptor (PPAR) ligands.

General DescriptionSolvent-induced invesrsion of enantioselectivity during esterification of 2-phenoxypropionic acid catalyzed by Candida cylindracea lipase has been investigated. Derivatives of 2-phenoxypropionic acid are potential herbicides.