3-(3,5-Dimethylphenyl)propanoic acid - CAS 42287-87-6
Catalog: |
BB025096 |
Product Name: |
3-(3,5-Dimethylphenyl)propanoic acid |
CAS: |
42287-87-6 |
Synonyms: |
3-(3,5-dimethylphenyl)propanoic acid |
IUPAC Name: | 3-(3,5-dimethylphenyl)propanoic acid |
Description: | 3-(3,5-Dimethylphenyl)propanoic acid (CAS# 42287-87-6) is a useful research chemical. |
Molecular Weight: | 178.23 |
Molecular Formula: | C11H14O2 |
Canonical SMILES: | CC1=CC(=CC(=C1)CCC(=O)O)C |
InChI: | InChI=1S/C11H14O2/c1-8-5-9(2)7-10(6-8)3-4-11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13) |
InChI Key: | CCPNDKXTGJGIIV-UHFFFAOYSA-N |
Boiling Point: | 305.6 °C at 760 mmHg |
Density: | 1.074 g/cm3 |
MDL: | MFCD09055207 |
LogP: | 2.32060 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020139636-A1 | (pyridin-2-yl)amine derivatives as tgf-beta r1 (alk5) inhibitors for the treatment of cancer | 20181227 |
JP-2002047238-A | Method for synthesizing aromatic-substituted aliphatic cyclic ketone compound, novel aromatic organic compound | 20010611 |
ES-2379945-T3 | Carboxylic acid derivatives that inhibit the binding of integrins to their receptors | 20001106 |
JP-2000351741-A | Method for synthesizing substituted phenyl compound, method for synthesizing substituted polycyclic aromatic compound, method for synthesizing aromatic substituted aliphatic cyclic ketone compound, novel aromatic organic compound | 19990608 |
JP-3221607-B2 | Method for synthesizing substituted phenyl compounds | 19990608 |
Complexity: | 167 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 178.099379685 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 178.099379685 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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