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4592-94-3 molecular structure
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4-(4-bromophenyl)-4-oxobutanoic acid

ChemBase ID: 146807
Molecular Formular: C10H9BrO3
Molecular Mass: 257.08066
Monoisotopic Mass: 255.97350615
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)CCC(=O)O)Br
Canonical SMILES:
O=C(c1ccc(cc1)Br)CCC(=O)O
InChI:
InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey:
ZODFRCZNTXLDDW-UHFFFAOYSA-N

Cite this record

CBID:146807 http://www.chembase.cn/molecule-146807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenyl)-4-oxobutanoic acid
IUPAC Traditional name
4-(4-bromophenyl)-4-oxobutanoic acid
Synonyms
3-(4-Bromobenzoyl)propionic acid
3-(4-BROMOBENZOYL)PROPIONIC ACID
4-(4-bromophenyl)-4-oxobutanoic acid
3-(4-溴苯甲酰)丙酸
CAS Number
4592-94-3
6340-79-0
EC Number
228-732-8
MDL Number
MFCD00016563
Beilstein Number
2104410
PubChem SID
162240999
24878884
PubChem CID
80646

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.153746  H Acceptors
H Donor LogD (pH = 5.5) -0.19611084 
LogD (pH = 7.4) -1.3287214  Log P 2.1245086 
Molar Refractivity 54.9769 cm3 Polarizability 21.19037 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144 - 146°C expand Show data source
145-148°C expand Show data source
148-152 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.193 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C10H9BrO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546291 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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