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1643-30-7 molecular structure
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3-(4-bromophenyl)propanoic acid

ChemBase ID: 8924
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
O=C(CCc1ccc(cc1)Br)O
Canonical SMILES:
OC(=O)CCc1ccc(cc1)Br
InChI:
InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey:
NCSTWHYWOVZDOC-UHFFFAOYSA-N

Cite this record

CBID:8924 http://www.chembase.cn/molecule-8924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromophenyl)propanoic acid
IUPAC Traditional name
3-(4-bromophenyl)propanoic acid
Synonyms
3-(4-Bromophenyl)propionic acid
3-(4-Bromophenyl)propionic acid
3-(4-bromophenyl)propanoic acid
3-(4-溴苯基)丙酸
CAS Number
1643-30-7
MDL Number
MFCD01310793
PubChem SID
160972231
24881582
PubChem CID
2735609

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4558358  H Acceptors
H Donor LogD (pH = 5.5) 0.79022473 
LogD (pH = 7.4) -0.5637955  Log P 2.8243153 
Molar Refractivity 49.5894 cm3 Polarizability 19.224394 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129 - 131°C expand Show data source
133-136 °C(lit.) expand Show data source
133-136°C expand Show data source
133-136°C expand Show data source
Hydrophobicity(logP)
2.766 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
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
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H4CH2CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595438 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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