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1635-31-0 molecular structure
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3-amino-2H-chromen-2-one

ChemBase ID: 90780
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
o1c2ccccc2cc(c1=O)N
Canonical SMILES:
O=c1oc2ccccc2cc1N
InChI:
InChI=1S/C9H7NO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H,10H2
InChIKey:
QWZHDKGQKYEBKK-UHFFFAOYSA-N

Cite this record

CBID:90780 http://www.chembase.cn/molecule-90780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2H-chromen-2-one
IUPAC Traditional name
3-aminochromen-2-one
Synonyms
3-Amino-2H-chromen-2-one 97%
3-Coumarinamine
3-amino-2H-chromen-2-one
3-Aminocoumarin
3-氨基香豆素
CAS Number
1635-31-0
EC Number
216-659-4
MDL Number
MFCD00016965
Beilstein Number
128033
PubChem SID
162077511
24865733
PubChem CID
74217

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.89935434  LogD (pH = 7.4) 0.89935434 
Log P 0.89935434  Molar Refractivity 45.1735 cm3
Polarizability 16.833742 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
135-137°C expand Show data source
135-139 °C(lit.) expand Show data source
Partition Coefficient
1.582 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 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
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 411183 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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