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106896-48-4 molecular structure
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methyl 3-amino-2-bromobenzoate

ChemBase ID: 144455
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
COC(=O)c1cccc(c1Br)N
Canonical SMILES:
COC(=O)c1cccc(c1Br)N
InChI:
InChI=1S/C8H8BrNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
InChIKey:
NIXWZYZFLFEHMB-UHFFFAOYSA-N

Cite this record

CBID:144455 http://www.chembase.cn/molecule-144455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-2-bromobenzoate
IUPAC Traditional name
methyl 3-amino-2-bromobenzoate
Synonyms
Methyl 3-amino-2-bromobenzoate
CAS Number
106896-48-4
MDL Number
MFCD03844437
PubChem SID
162238670
PubChem CID
13574117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
737275 external link Add to cart Please log in.
Data Source Data ID
PubChem 13574117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9164715  LogD (pH = 7.4) 1.9165485 
Log P 1.9165494  Molar Refractivity 50.4065 cm3
Polarizability 18.806158 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.583 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.601 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H8BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 737275 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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