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106896-49-5 molecular structure
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methyl 4-amino-3-bromobenzoate

ChemBase ID: 92931
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
O(C(=O)c1cc(c(cc1)N)Br)C
Canonical SMILES:
COC(=O)c1ccc(c(c1)Br)N
InChI:
InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
InChIKey:
AIUWAOALZYWQBX-UHFFFAOYSA-N

Cite this record

CBID:92931 http://www.chembase.cn/molecule-92931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-amino-3-bromobenzoate
IUPAC Traditional name
methyl 4-amino-3-bromobenzoate
Synonyms
Methyl 4-amino-3-bromobenzoate
methyl 4-amino-3-bromobenzoate
Methyl 4-amino-3-bromobenzoate 98%
4-氨基-3-溴苯甲酸甲酯
CAS Number
106896-49-5
MDL Number
MFCD01861385
PubChem SID
162079629
24884133
PubChem CID
1515280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1515280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.521103  H Acceptors
H Donor LogD (pH = 5.5) 1.9164882 
LogD (pH = 7.4) 1.9165487  Log P 1.9165494 
Molar Refractivity 50.4065 cm3 Polarizability 18.8027 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
105 - 107°C expand Show data source
105-109 °C expand Show data source
Hydrophobicity(logP)
2.405 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
GHS Precautionary statements
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
H2NC6H3(Br)CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655910 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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