methyl 2-amino-5-bromobenzoate

• ChemBase ID: 89197
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O=C(c1c(ccc(c1)Br)N)OC
• Canonical SMILES: COC(=O)c1cc(Br)ccc1N
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
• InChIKey: QVNYNHCNNGKULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-bromobenzoate
• IUPAC Traditional name: methyl 2-amino-5-bromobenzoate
• Synonyms: 4-Bromo-2-(methoxycarbonyl)aniline; Methyl 5-bromoanthranilate; Methyl 2-amino-5-bromobenzoate; Methyl 2-amino-5-bromobenzoate; 2-Amino-5-bromobenzoic acid methyl ester; 5-Bromoanthranilic acid methyl ester; 2-氨基-5-溴苯甲酸甲酯

Database IDs

• CAS Number: 52727-57-8
• EC Number: 000-000-0
• MDL Number: MFCD00144761
• Beilstein Number: 972720
• PubChem SID: 24877617; 162076080
• PubChem CID: 736224

CALCULATED PROPERTIES

• Acid pKa: 19.122576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5664928
• LogD (pH = 7.4): 2.5665488
• Log P: 2.5665495
• Molar Refractivity: 50.4065 cm^3
• Polarizability: 18.799934 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C; 71-73°C; 72-74 °C(lit.); 72-74°C
• Hydrophobicity(logP): 3.085

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 98%
• Linear Formula: BrC6H3(NH2)CO2CH3

DETAILS

Sigma Aldrich - 528811

Packaging
25 g in glass bottle