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7493-63-2 molecular structure
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prop-2-en-1-yl 2-aminobenzoate

ChemBase ID: 107669
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
Nc1ccccc1C(=O)OCC=C
Canonical SMILES:
C=CCOC(=O)c1ccccc1N
InChI:
InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChIKey:
UCANFCXAKYMFGA-UHFFFAOYSA-N

Cite this record

CBID:107669 http://www.chembase.cn/molecule-107669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl 2-aminobenzoate
IUPAC Traditional name
prop-2-en-1-yl 2-aminobenzoate
Synonyms
Allyl anthranilate
ALLYL ANTHRANILATE
邻氨基苯甲酸烯丙酯
CAS Number
7493-63-2
EC Number
231-331-0
MDL Number
MFCD00036504
PubChem SID
162094117
24900800
PubChem CID
24116
FEMA ID
2020
Council of Europe Number
254
Flavis Number
9.719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.39087  H Acceptors
H Donor LogD (pH = 5.5) 2.5288477 
LogD (pH = 7.4) 2.5290442  Log P 2.5290465 
Molar Refractivity 51.9464 cm3 Polarizability 19.328379 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
224-228 °C(lit.) expand Show data source
Boiling Point
105 °C/2 mmHg(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.118 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.574(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
Grade
Kosher expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
0.10% alpha-tocopherol, synthetic as antioxidant expand Show data source
Empirical Formula (Hill Notation)
C10H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W202002 external link
Packaging
Packaged in glass bottles

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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