methyl 4-amino-3-bromobenzoate

• ChemBase ID: 92931
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O(C(=O)c1cc(c(cc1)N)Br)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Br)N
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
• InChIKey: AIUWAOALZYWQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-bromobenzoate
• IUPAC Traditional name: methyl 4-amino-3-bromobenzoate
• Synonyms: Methyl 4-amino-3-bromobenzoate; methyl 4-amino-3-bromobenzoate; Methyl 4-amino-3-bromobenzoate 98%; 4-氨基-3-溴苯甲酸甲酯

Database IDs

• CAS Number: 106896-49-5
• MDL Number: MFCD01861385
• PubChem SID: 24884133; 162079629
• PubChem CID: 1515280

CALCULATED PROPERTIES

• Acid pKa: 19.521103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9164882
• LogD (pH = 7.4): 1.9165487
• Log P: 1.9165494
• Molar Refractivity: 50.4065 cm^3
• Polarizability: 18.8027 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C; 105-109 °C
• Hydrophobicity(logP): 2.405

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26-36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: 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: 95%; 97%
• Linear Formula: H2NC6H3(Br)CO2CH3

DETAILS

Sigma Aldrich - 655910

Packaging
1, 5 g in glass bottle