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582-33-2 molecular structure
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ethyl 3-aminobenzoate

ChemBase ID: 89621
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
O(C(=O)c1cccc(c1)N)CC
Canonical SMILES:
CCOC(=O)c1cccc(c1)N
InChI:
InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
InChIKey:
ZMCBYSBVJIMENC-UHFFFAOYSA-N

Cite this record

CBID:89621 http://www.chembase.cn/molecule-89621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-aminobenzoate
IUPAC Traditional name
tricaine
Synonyms
Ethyl 3-aminobenzoate
ETHYL-M-AMINO BENZOATE
3-(Ethoxycarbonyl)aniline
Ethyl 3-aminobenzoate
3-Aminobenzoic acid ethyl ester
3-氨基苯甲酸乙酯
CAS Number
582-33-2
EC Number
209-482-9
MDL Number
MFCD00007794
Beilstein Number
1101967
PubChem SID
24894381
162076486
PubChem CID
11400

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5035464  LogD (pH = 7.4) 1.5045915 
Log P 1.5046048  Molar Refractivity 47.5323 cm3
Polarizability 17.729572 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
119 - 120°C expand Show data source
27-30°C expand Show data source
Boiling Point
172-175 °C/13 mmHg(lit.) expand Show data source
172-175°C/13mm expand Show data source
294°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.106 expand Show data source
1.107 expand Show data source
1.107 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5600 expand Show data source
1.5610 expand Show data source
n20/D 1.560(lit.) expand Show data source
Hydrophobicity(logP)
1.923 expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold 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
26-37 expand Show data source
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-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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% 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 - 05206757 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - E10505 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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