1. Names and Identifiers
1.3 CAS No.52190-28-01.4 CID104676291.5 Molecular FormulaC10H9BrO3 (isomer)1.6 InchiInChI=1S/C10H9BrO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H31.7 InChkeyNTPQGLLTGPTOAA-UHFFFAOYSA-N1.8 Canonical SmilesCC(C(=O)C1=CC2=C(C=C1)OCO2)Br1.9 Isomers SmilesCC(C(=O)C1=CC2=C(C=C1)OCO2)Br
2. Properties
2.1 Density1.5852.1 Boiling point345.673 °C at 760 mmHg2.1 Flash Point162.857 °C2.1 Precise Quality255.974002.1 PSA35.530002.1 logP2.381402.1 Chemical PropertiesPale Yellow Solid
3. MSDS
Classification of the substance or mixture
no data available
Other hazards which do not result in classification
no data available
4. Precursor and Product
precursor:7451-98-128281-49-4 5. Computational chemical data
- Molecular Weight: 257.08066g/mol
- Molecular Formula: C10H9BrO3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 255.97351
- Monoisotopic Mass: 255.97351
- Complexity: 231
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 35.5
- Heavy Atom Count: 14
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint:
