4-Bromo-1,3-butanediol - CAS 31100-40-0
Catalog: |
BB054213 |
Product Name: |
4-Bromo-1,3-butanediol |
CAS: |
31100-40-0 |
Synonyms: |
(bromomethyl)-1,3-propanediol; 1,3-Butanediol, 4-bromo- |
IUPAC Name: | 4-bromobutane-1,3-diol |
Molecular Weight: | 169.02 |
Molecular Formula: | C4H9BrO2 |
Canonical SMILES: | C(CO)C(CBr)O |
InChI: | InChI=1S/C4H9BrO2/c5-3-4(7)1-2-6/h4,6-7H,1-3H2 |
InChI Key: | QCNUSBDGDRMPKD-UHFFFAOYSA-N |
Boiling Point: | 290.9±25.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.6±0.1 g/cm3 |
Complexity: | 40.7 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 167.97859 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 167.97859 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 40.5 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0 |
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