3-Bromo-4-methylthiophene - CAS 30318-99-1
Catalog: |
BB020549 |
Product Name: |
3-Bromo-4-methylthiophene |
CAS: |
30318-99-1 |
Synonyms: |
3-bromo-4-methylthiophene |
IUPAC Name: | 3-bromo-4-methylthiophene |
Description: | 3-Bromo-4-methylthiophene (CAS# 30318-99-1) is a useful research chemical. |
Molecular Weight: | 177.06 |
Molecular Formula: | C5H5BrS |
Canonical SMILES: | CC1=CSC=C1Br |
InChI: | InChI=1S/C5H5BrS/c1-4-2-7-3-5(4)6/h2-3H,1H3 |
InChI Key: | MBUSOPVRLCFJCS-UHFFFAOYSA-N |
Boiling Point: | 181 °C at 760 mmHg, 179-183 °C770 mmHg (lit.) |
Flash Point: | 78 °C(172.4 °F) |
Purity: | 97 % |
Density: | 1.584 g/cm3 |
Appearance: | Colorless to brown liquid |
Storage: | Refrigerator |
MDL: | MFCD00130084 |
LogP: | 2.81900 |
Refractive Index: | 1.579 (lit.) |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 65.1 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 175.92953 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 175.92953 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 28.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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