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295356-30-8 molecular structure
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3-amino-3-(4-bromophenyl)propanoic acid

ChemBase ID: 35133
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

SMILES:
C(C(=O)O)C(c1ccc(cc1)Br)N
Canonical SMILES:
NC(c1ccc(cc1)Br)CC(=O)O
InChI:
InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKey:
RBOUYDUXPMAYMJ-UHFFFAOYSA-N

Cite this record

CBID:35133 http://www.chembase.cn/molecule-35133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(4-bromophenyl)propanoic acid
IUPAC Traditional name
3-amino-3-(4-bromophenyl)propanoic acid
Synonyms
3-Amino-3-(4-bromophenyl)propanoic acid
3-Amino-3-(4-bromophenyl)propionic acid
3-Amino-3-(4-bromophenyl)propionic acid
3-氨基-3-(4-溴苯基)丙酸
CAS Number
295356-30-8
39773-47-2
MDL Number
MFCD00187112
PubChem SID
160998440
PubChem CID
554034

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8563619  H Acceptors
H Donor LogD (pH = 5.5) -0.6208748 
LogD (pH = 7.4) -0.621637  Log P -0.62035894 
Molar Refractivity 52.6084 cm3 Polarizability 20.746248 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
235 - 236 °C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
97+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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