4-Benzylaniline - CAS 1135-12-2
Catalog: |
BB003192 |
Product Name: |
4-Benzylaniline |
CAS: |
1135-12-2 |
Synonyms: |
4-benzylaniline |
IUPAC Name: | 4-benzylaniline |
Description: | 4-Benzylaniline (CAS# 1135-12-2) is used as a reagent in the synthesis of arylthiourea derivatives which display antitubercular activity. Also used as a reagent in the synthesis of 2-(phenoxypyridine)-3-phenylureas as P2Y1 antagonists and potential antithrombotic agents. |
Molecular Weight: | 183.25 |
Molecular Formula: | C13H13N |
Canonical SMILES: | C1=CC=C(C=C1)CC2=CC=C(C=C2)N |
InChI: | InChI=1S/C13H13N/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10,14H2 |
InChI Key: | WDTRNCFZFQIWLM-UHFFFAOYSA-N |
Boiling Point: | 224 ℃ at 760 mmHg |
Melting Point: | 35-38 ℃ (lit.) |
Purity: | 95 % |
Density: | 0.83 g/cm3 |
Appearance: | Colorless to yellow transparent liquid |
MDL: | MFCD00047861 |
LogP: | 3.44080 |
GHS Hazard Statement: | H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
19088984 | 20090114 | A structural and spectroscopic investigation of the hydrochlorination of 4-benzylaniline: the interaction of anhydrous hydrogen chloride with chlorobenzene | Physical chemistry chemical physics : PCCP |
Complexity: | 153 |
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: | 3.2 |
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