4-Bromo-3-methylbenzonitrile - CAS 41963-20-6
Catalog: |
BB024999 |
Product Name: |
4-Bromo-3-methylbenzonitrile |
CAS: |
41963-20-6 |
Synonyms: |
4-bromo-3-methylbenzonitrile |
IUPAC Name: | 4-bromo-3-methylbenzonitrile |
Description: | 4-Bromo-3-methylbenzonitrile (CAS# 41963-20-6) is a useful research chemical. |
Molecular Weight: | 196.04 |
Molecular Formula: | C8H6BrN |
Canonical SMILES: | CC1=C(C=CC(=C1)C#N)Br |
InChI: | InChI=1S/C8H6BrN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3 |
InChI Key: | SKXUZFJOLNNWIG-UHFFFAOYSA-N |
Boiling Point: | 265 ℃ at 760 mmHg |
Melting Point: | 53-57 ℃ (lit.) |
Purity: | 98 % |
Density: | 1.51 g/cm3 |
Appearance: | White to light yellow crystal powder |
Storage: | Room temperature. |
MDL: | MFCD00031538 |
LogP: | 2.62918 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.96836 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.96836 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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