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87-25-2 molecular structure
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ethyl 2-aminobenzoate

ChemBase ID: 90514
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
O(C(=O)c1c(cccc1)N)CC
Canonical SMILES:
CCOC(=O)c1ccccc1N
InChI:
InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3
InChIKey:
TWLLPUMZVVGILS-UHFFFAOYSA-N

Cite this record

CBID:90514 http://www.chembase.cn/molecule-90514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-aminobenzoate
IUPAC Traditional name
ethyl 2-aminobenzoate
Synonyms
Ethyl anthranilate
Ethyl 2-aminobenzoate
Ethyl 2-aminobenzoate
ETHYL ANTHRANILATE
Ethyl 2-aminobenzoate
Anthranilic acid ethyl ester
Ethyl anthranilate
邻氨基苯甲酸乙酯
2-氨基苯甲酸乙酯
CAS Number
87-25-2
EC Number
201-735-1
MDL Number
MFCD00007711
Beilstein Number
878874
PubChem SID
24846749
24901060
24854596
162077311
PubChem CID
6877
FEMA ID
2421
Council of Europe Number
251
Flavis Number
9.716

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.39876  H Acceptors
H Donor LogD (pH = 5.5) 2.1544092 
LogD (pH = 7.4) 2.1546023  Log P 2.1546047 
Molar Refractivity 47.5323 cm3 Polarizability 17.730812 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
13-15 °C(lit.) expand Show data source
13-15°C expand Show data source
14-15°C expand Show data source
Boiling Point
129-130 °C/9 mmHg(lit.) expand Show data source
129-130°C/9mm expand Show data source
266-268°C expand Show data source
Flash Point
>110°C expand Show data source
113 °C expand Show data source
138°C(280°F) expand Show data source
235.4 °F expand Show data source
Density
1.117 expand Show data source
1.117 g/mL at 25 °C(lit.) expand Show data source
1.118 expand Show data source
1.12 g/ml expand Show data source
Refractive Index
1.5640 expand Show data source
n20/D 1.564 expand Show data source
n20/D 1.564(lit.) expand Show data source
Vapor Density
5.7 (vs air) expand Show data source
Organoleptic
blossom; grape; sweet expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DG2448000 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
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 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 expand Show data source
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥96% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2NC6H4CO2C2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02101669 external link
1 ml = approx. 1.12 g
Sigma Aldrich - 242977 external link
Packaging
100 g in glass bottle
Sigma Aldrich - W242101 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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