3-Bromo-2-methylbenzonitrile - CAS 52780-15-1
Catalog: |
BB027945 |
Product Name: |
3-Bromo-2-methylbenzonitrile |
CAS: |
52780-15-1 |
Synonyms: |
3-bromo-2-methylbenzonitrile; 3-bromo-2-methylbenzonitrile |
IUPAC Name: | 3-bromo-2-methylbenzonitrile |
Description: | 3-Bromo-2-methylbenzonitrile (CAS# 52780-15-1) is a useful research chemical. |
Molecular Weight: | 196.04 |
Molecular Formula: | C8H6BrN |
Canonical SMILES: | CC1=C(C=CC=C1Br)C#N |
InChI: | InChI=1S/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3 |
InChI Key: | VJMRAGHVKBZNAF-UHFFFAOYSA-N |
Boiling Point: | 247.546 ℃ at 760 mmHg |
Density: | 1.51 g/cm3 |
MDL: | MFCD09025665 |
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, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113307779-A | Heterocyclic substituted biphenyl compound, preparation method and application | 20210525 |
CN-113121464-A | Five-membered heterocyclic substituted biphenyl compound and preparation method and application thereof | 20210421 |
WO-2021185256-A1 | Substituted pyrimidine or pyridine amine derivative, composition thereof, and medical use thereof | 20200316 |
CN-111718310-A | Phenyl-substituted five-membered heterocyclic compound, and preparation method, application and pharmaceutical composition thereof | 20190819 |
WO-2021031788-A1 | Phenyl-substituted five-membered heterocyclic compound, preparation method therefor, use thereof, and pharmaceutical composition comprising same | 20190819 |
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: | 2.7 |
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