2-Benzylacrylic acid - CAS 5669-19-2
Catalog: |
BB029467 |
Product Name: |
2-Benzylacrylic acid |
CAS: |
5669-19-2 |
Synonyms: |
2-(phenylmethyl)-2-propenoic acid; 2-benzylprop-2-enoic acid |
IUPAC Name: | 2-benzylprop-2-enoic acid |
Description: | An impurity of Racecadotril.Racecadotril is a peripherally acting enkephalinase inhibitor. It is an antidiarrheal drug. |
Molecular Weight: | 162.19 |
Molecular Formula: | C10H10O2 |
Canonical SMILES: | C=C(CC1=CC=CC=C1)C(=O)O |
InChI: | InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12) |
InChI Key: | RYNDYESLUKWOEE-UHFFFAOYSA-N |
Boiling Point: | 326.1 ℃ at 760 mmHg |
Melting Point: | 70-72 ℃ |
Purity: | > 95 % |
Density: | 1.12 g/cm3 |
Appearance: | White to off-white solid |
MDL: | MFCD00854174 |
LogP: | 1.86990 |
GHS Hazard Statement: | H315 (83.33%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 178 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 162.068079557 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 162.068079557 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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