2-Phenylpropionic acid (HCID 10296)

Names & identifiers

Preferred name: 2-Phenylpropionic acid
IUPAC: 2-phenylpropanoic acid
English name: 2-Phenylpropionic acid
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

2-Phenylpropionic acid492-37-52-Phenylpropanoic acidHydratropic acidalpha-Methylphenylacetic acidalpha-Methylbenzeneacetic acidALPHA-PHENYLPROPIONIC ACIDCH15E393A2NSC-42872NSC-245033CHEBI:48526RefChem:89100

Show more names

2-Phenylproplonic Acid(±)-α-methylphenylaceticacid(±)-2-Phenylpropionic acid, (±)-Hydratropic aciddl-PPA2-PhenylpropionicRARECHEM AL BO 0089TIMTEC-BB SBB007855

DTXCID20833771alpha-methyl-benzeneacetic acid /OD/ 2-phenylpropionic acid207-752-0DTXSID90880934DL-2-Phenylpropionic Acid(+/-)-2-Phenylpropionic acid(+/-)-2-phenylpropanoic acidBenzeneacetic acid, .alpha.-methyl-

Database identifiers

CAS: 2328-24-7、492-37-5、7782-26-5
PubChem CID: 10296
DTXSID: DTXSID80862027
ChEMBL: CHEMBL370925
ChEBI: CHEBI:48526
UNII: CH15E393A2
EC Number: 207-752-0
Nikkaji: J2.433.032J、J313.188B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Experimental & physicochemical properties

Physical DescriptionSolid

Kovats Retention Index1300；1300

Physicochemical properties

Melting point: 5 °C · 5 °C
Boiling point: 260 · 260-262 °C (lit.)
Density: 1.1 g/mL · 1.1 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.522(lit.)
FLAVIS Number: 8.108 · 08.108 | 2-Phenylpropionic acid
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: 9.9 g/l · 9.9g/l
form: Liquid
pka: 4.34 · 4.34±0.10(Predicted)
color: Clear pale yellow to yellow
PH: 3 · 3 (5g/l, H2O, 20℃)
Water Solubility: 10 g/L · 10 g/L (20 ºC)
BRN: 1863558 · 1863558
InChI: 1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
InChIKey: YPGCWEMNNLXISK-UHFFFAOYSA-N
SMILES: CC(C(O)=O)c1ccccc1
LogP: 1.699 · 1.699 (est)
CAS DataBase Reference: 492 · 492-37-5(CAS DataBase Reference)
FDA UNII: 15 E393A2 · CH15E393A2
NIST Chemistry Reference: Benzeneacetic acid, «alpha»-methyl-(492-37-5)
EPA Substance Registry System: Benzeneacetic acid, .alpha.-methyl- (492-37-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P305+P351+P338+P310
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29163900 · 29163900
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (86%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (98%)；Eye Irrit. 2A (98%)；STOT SE 3 (86%)

Regulatory information

Regulatory Information · 2 items

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29163900
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi,C
safety_code: 26-36-37/39
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P305+P351+P338+P310

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

General Manufacturing InformationBenzeneacetic acid, .alpha.-methyl-: INACTIVE

Applications

Uses2-Phenylpropionic acid is used in the preparation of ibuprofen derivatives for their anti-inflammatory activity. Also used in nucleation inhibitors in Dutch resolution of diastereomers.

Upstream & downstream products

Upstream raw materials

Benzeneacetonitrile Phenylacetic acid

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes

DefinitionChEBI: A 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon.