methyl 3,4-diaminobenzoate

• ChemBase ID: 52149
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 36692-49-6
• EC Number: 000-000-0
• MDL Number: MFCD00017098
• Beilstein Number: 2091675
• PubChem SID: 162056912
• PubChem CID: 135524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31768125
• LogD (pH = 7.4): 0.31885588
• Log P: 0.31887087
• Molar Refractivity: 47.4841 cm^3
• Polarizability: 17.04392 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C; 105-110 °C; 105-110°C; 107-109°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H10N2O2

DETAILS

Sigma Aldrich - 705985

Packaging
5, 25 g in glass bottle