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606-00-8 molecular structure
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methyl 2-amino-3,5-dibromobenzoate

ChemBase ID: 86125
Molecular Formular: C8H7Br2NO2
Molecular Mass: 308.95468
Monoisotopic Mass: 306.88435247
SMILES and InChIs

SMILES:
O=C(c1c(c(cc(c1)Br)Br)N)OC
Canonical SMILES:
COC(=O)c1cc(Br)cc(c1N)Br
InChI:
InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
InChIKey:
NGXVMFCGYYHEGC-UHFFFAOYSA-N

Cite this record

CBID:86125 http://www.chembase.cn/molecule-86125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-3,5-dibromobenzoate
IUPAC Traditional name
methyl 2-amino-3,5-dibromobenzoate
Synonyms
2-Amino-3,5-dibromobenzoic acid methyl ester
Methyl 2-amino-3,5-dibromobenzoate
Methyl 3,5-dibromoanthranilate
Methyl 2-amino-3,5-dibromobenzoate
3,5-二溴邻氨基苯甲酸甲酯
2-氨基-3,5-二溴苯甲酸甲酯
CAS Number
606-00-8
EC Number
400-990-8
MDL Number
MFCD00010873
Beilstein Number
3257505
PubChem SID
24857930
162073241
PubChem CID
69069

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.741299  H Acceptors
H Donor LogD (pH = 5.5) 3.3352952 
LogD (pH = 7.4) 3.3353019  Log P 3.335302 
Molar Refractivity 58.0293 cm3 Polarizability 21.90521 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)
Melting Point
87-89°C expand Show data source
89-91 °C(lit.) expand Show data source
Storage Warning
Irritant/Light Sensitive 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
26-36/37/39 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
98% expand Show data source
98+% expand Show data source
Linear Formula
Br2C6H2-2-(NH2)CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 297801 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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