3-Benzylaniline - CAS 61424-26-8
Catalog: |
BB031099 |
Product Name: |
3-Benzylaniline |
CAS: |
61424-26-8 |
Synonyms: |
Benzenamine, 3-(phenylmethyl)-; 3-(Phenylmethyl)benzenamine; m-Toluidine, α-phenyl-; 3-(Phenylmethyl)aniline; 3-Benzylbenzenamine; 3-Benzylphenylamine; NSC 210972 |
Related CAS: | 6955-30-2 (monohydrochloride)
|
IUPAC Name: | 3-benzylaniline |
Description: | 3-Benzylaniline (CAS# 61424-26-8) is used to synthesize pyrrolidine carboxamides as inhibitors of Mycobacterial enoyl acyl carrier protein reductase. It is used to prepare nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway as potential anti-metastasis agents. |
Molecular Weight: | 183.25 |
Molecular Formula: | C13H13N |
Canonical SMILES: | C1=CC=C(C=C1)CC2=CC(=CC=C2)N |
InChI: | InChI=1S/C13H13N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9,14H2 |
InChI Key: | GZYMMTQDXHJALZ-UHFFFAOYSA-N |
Boiling Point: | 160-161°C at 5 Torr |
Melting Point: | 53°C |
Purity: | ≥95% |
Density: | 1.070±0.06 g/cm3 |
Appearance: | White to brown powder or crystals |
Storage: | Store at 2-8°C |
MDL: | MFCD01310782 |
LogP: | 3.44080 |
GHS Hazard Statement: | H228 (88.37%): Flammable solid [Danger Flammable solids] |
Precautionary Statement: | P210, P240, P241, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 161 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 183.104799419 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 183.104799419 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 26 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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