3-Bromo-2-methylpropionic Acid - ≥97%(GC) , CAS No.56970-78-6

CAS: 56970-78-6 Cat. No.: B135992 Molecular Weight: 167 Beilstein Registry Number: 2(3)661 EC Number: 641-710-6

GRADE & PURITY ≥97%(GC)

Synonyms

3-Bromoisobutyric Acid | 3-bromo-2-methylpropanoicacid | (2RS)-3-BROMO-2-METHYLPROPANOIC ACID | (2RS)-3-Bromo-2-methyl-propanoic Acid | Z1201620907 | 07304AI75I | 2-methyl-3-bromopropionic acid | PROPIONIC ACID, 3-BROMO-2-METHYL- | HY-W015332 | AS-10606 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-Bromoisobutyric Acid | 3-bromo-2-methylpropanoicacid | (2RS)-3-BROMO-2-METHYLPROPANOIC ACID | (2RS)-3-Bromo-2-methyl-propanoic Acid | Z1201620907 | 07304AI75I | 2-methyl-3-bromopropionic acid | PROPIONIC ACID, 3-BROMO-2-METHYL- | HY-W015332 | AS-10606 |

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504758409
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758409
• Canonical Smiles: CC(CBr)C(=O)O
• IUPAC Name: 3-bromo-2-methylpropanoic acid
• InChIKey: BUPXDXGYFXDDAA-UHFFFAOYSA-N
• INCHI: 1S/C4H7BrO2/c1-3(2-5)4(6)7/h3H,2H2,1H3,(H,6,7)
• Isomeric SMILES: CC(CBr)C(=O)O
• Molecular Weight: 167
• Beilstein: 2(3)661
• Reaxy-Rn: 1720961
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720961&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air Sensitive;Moisture sensitive.
• Refractive Index: 1.48
• Boil Point(°C): 231 °C
• Molecular Weight: 167.000 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 165.963 Da
• Monoisotopic Mass: 165.963 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 72.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1