2-Benzylacrylic Acid

HCID 303571

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Basic information

CAS: 5669-19-2
Standard SMILES: C=C(Cc1ccccc1)C(=O)O
InChIKey: RYNDYESLUKWOEE-UHFFFAOYSA-N
Molecular formula: C10H10O2
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.06807956

Names & identifiers

Preferred name: 2-Benzylacrylic Acid
IUPAC: 2-benzylprop-2-enoic acid
English name: 2-Benzylacrylic acid
Molecular formula: C10H10O2
Molecular weight: 162.19

Names & synonyms

2-Benzylacrylic Acid5669-19-22-benzylprop-2-enoic acid2-methylene-3-phenylpropanoic AcidEWV0S2AX5BNSC-192640UNII-EWV0S2AX5BRacecadotril impurity E [EP]DTXSID60972138BENZENEPROPANOIC ACID, .ALPHA.-METHYLENE-Benzenepropanoic acid, alpha-methylene-RACECADOTRIL IMPURITY E [EP IMPURITY]

Show more names

NSC 1926402-Benzyl Acrylic2-BenzylacrylicAciBENZYL ACRYLIC ACIDA-BENZYLACRYLIC ACIDo-benzyl acrylic acid2-BENZYLACRYLIC ACIDE2-Benzylacrylic Acid 22-Benzylacrylic Acid >

RACECADOTRIL IMPURITY E (EP IMPURITY)Racecadotril Impurity ERefChem:85584DTXCID201399620438-550-2611-412-02-benzyl acrylic acid62479-28-1

Database identifiers

CAS: 5669-19-2
PubChem CID: 303571
DTXSID: DTXSID60972138
ChEMBL: CHEMBL3799698
UNII: EWV0S2AX5B
EC Number: 438-550-2、611-412-0
Nikkaji: J81.073H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 178

Physicochemical properties

Melting point: 66 · 66-68 °C
Boiling point: 170 · 170-174 °C(Press: 20 Torr)
Density: 1.12 · 1.120
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 4.48 · 4.48±0.11(Predicted)
color: White to Off-White
Stability: Light Sensitive
InChI: InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12)
InChIKey: RYNDYESLUKWOEE-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)C(=C)C(=O)O
CAS DataBase Reference: 5669 · 5669-19-2(CAS DataBase Reference)
FDA UNII: 0 S2AX5B · EWV0S2AX5B
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Hazard information

Regulatory InformationStatus: Active Update: 28-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22238

Hazard Classes and Categories · 2 items

Acute Tox. 3 (12.5%)

Eye Irrit. 2 (100%)

Safety data

hs_code: 29163990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 2 items

UsesRacecodotril intermediate

Uses2-Benzylacrylic acid is an organic acid compound, primarily used as an organic synthesis reagent or pharmaceutical intermediate. It can be used in the preparation of polymeric molecular brush hydrogels, the enkephalinase inhibitor Acetorphan, and nano-pesticide formulations.