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529-23-7 molecular structure
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2-aminobenzaldehyde

ChemBase ID: 130639
Molecular Formular: C7H7NO
Molecular Mass: 121.13658
Monoisotopic Mass: 121.05276385
SMILES and InChIs

SMILES:
c1ccc(c(c1)C=O)N
Canonical SMILES:
O=Cc1ccccc1N
InChI:
InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2
InChIKey:
FXWFZIRWWNPPOV-UHFFFAOYSA-N

Cite this record

CBID:130639 http://www.chembase.cn/molecule-130639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminobenzaldehyde
IUPAC Traditional name
2-aminobenzaldehyde
Synonyms
2-Formylaniline
Anthranilaldehyde
o-Aminobenzaldehyde
2-Aminobenzaldehyde
2-氨基苯甲醛
CAS Number
529-23-7
EC Number
208-454-3
MDL Number
MFCD00007709
PubChem SID
162224917
24891480
PubChem CID
68255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A9628 external link Add to cart Please log in.
Data Source Data ID
PubChem 68255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 1.5062885 
LogD (pH = 7.4) 1.5068154  Log P 1.5068222 
Molar Refractivity 37.3424 cm3 Polarizability 13.361032 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9628 external link
Caution
可在室温下快速聚合。如果存在少量聚合物,可在乙醇中生成略微浑浊的溶液。
包装
1 g in poly bottle
100, 500 mg in poly bottle
Application
Reactant for:
• Preparation of quinoline derivatives as antiviral agents1
• Preparation of electroluminescent materials for OLEDs2
• Friedlander-type synthesis3
• Preparation of 2-tosylaminophenyl cyclopropylmethanols for gold-catalyzed cyclopropyl carbinol rearrangement4
• Benzyl C-H bond amination of arylmethylamines catalyzed by hydroxy-TEMPO5
• Silver-catalyzed aniline mediated cascade hydroamination/cycloaddition reactions6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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