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36692-49-6 molecular structure
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methyl 3,4-diaminobenzoate

ChemBase ID: 52149
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
C(=O)(c1ccc(c(c1)N)N)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)N)N
InChI:
InChI=1S/C8H10N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3
InChIKey:
IOPLHGOSNCJOOO-UHFFFAOYSA-N

Cite this record

CBID:52149 http://www.chembase.cn/molecule-52149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,4-diaminobenzoate
IUPAC Traditional name
methyl 3,4-diaminobenzoate
Synonyms
Methyl 3,4-diaminobenzoate
Methyl 3,4-diaminobenzoate
4-(Methoxycarbonyl)benzene-1,2-diamine
4-(Methoxycarbonyl)phenylene-1,2-diamine
3,4-Diaminobenzoic acid methyl ester
Methyl-3,4-diaMinobenzoate
3,4-二氨基苯甲酸甲酯
CAS Number
36692-49-6
EC Number
000-000-0
MDL Number
MFCD00017098
Beilstein Number
2091675
PubChem SID
162056912
PubChem CID
135524

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.31768125  LogD (pH = 7.4) 0.31885588 
Log P 0.31887087  Molar Refractivity 47.4841 cm3
Polarizability 17.04392 Å3 Polar Surface Area 78.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-108°C expand Show data source
105-110 °C expand Show data source
105-110°C expand Show data source
107-109°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 705985 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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