2-Bromo-4-nitrotoluene - CAS 7745-93-9
Catalog: |
BB035947 |
Product Name: |
2-Bromo-4-nitrotoluene |
CAS: |
7745-93-9 |
Synonyms: |
2-bromo-1-methyl-4-nitrobenzene; 2-bromo-1-methyl-4-nitrobenzene |
IUPAC Name: | 2-bromo-1-methyl-4-nitrobenzene |
Description: | 2-Bromo-4-nitrotoluene (CAS# 7745-93-9) is a useful research chemical. |
Molecular Weight: | 216.03 |
Molecular Formula: | C7H6BrNO2 |
Canonical SMILES: | CC1=C(C=C(C=C1)[N+](=O)[O-])Br |
InChI: | InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3 |
InChI Key: | XFZFJQHXWJIBQV-UHFFFAOYSA-N |
Boiling Point: | 280.4 °C at 760 mmHg |
Density: | 1.615 g/cm3 |
MDL: | MFCD00007195 |
LogP: | 3.18890 |
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, 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 |
14670490 | 20040101 | Vibrational analysis of mononitro substituted benzamides, benzaldehydes and toluenes. Part II. Transferability of valence force constants | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
Complexity: | 157 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 214.95819 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 214.95819 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 45.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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