3-Bromophenylacetonitrile - CAS 31938-07-5
Catalog: |
BB021105 |
Product Name: |
3-Bromophenylacetonitrile |
CAS: |
31938-07-5 |
Synonyms: |
2-(3-bromophenyl)acetonitrile |
IUPAC Name: | 2-(3-bromophenyl)acetonitrile |
Description: | 3-Bromophenylacetonitrile (CAS# 31938-07-5) is used in the preparation of diarylpyrimidines (DAPYs) as HIV-1 non-nucleoside reverse transcriptase inhibitors. |
Molecular Weight: | 196.04 |
Molecular Formula: | C8H6BrN |
Canonical SMILES: | C1=CC(=CC(=C1)Br)CC#N |
InChI: | InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 |
InChI Key: | UUZYFBXKWIQKTF-UHFFFAOYSA-N |
Boiling Point: | 114-115 ℃ (5 mmHg) |
Melting Point: | 26-29 ℃ |
Purity: | 95 % |
Density: | 1.487 g/cm3 |
Appearance: | White solid or colorless liquid. |
Storage: | Store in a cool, dry place. Store in a tightly closed container. |
MDL: | MFCD00001906 |
LogP: | 2.51518 |
GHS Hazard Statement: | H302 (89.13%): 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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Complexity: | 147 |
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: | 1 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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