3-methoxybenzamide

• ChemBase ID: 2776
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: COc1cccc(c1)C(=O)N
• Canonical SMILES: COc1cccc(c1)C(=O)N
• InChI: InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
• InChIKey: VKPLPDIMEREJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzamide
• IUPAC Traditional name: 3-methoxybenzamide
• Synonyms: 3-Methoxybenzamide; m-Anisamide; 3-Methoxybenzamide; M-METHOXY BENZAMIDE; 间茴香酰胺; 3-甲氧基苯甲酰胺

Database IDs

• CAS Number: 5813-86-5
• EC Number: 227-379-7
• MDL Number: MFCD00007986
• Beilstein Number: 2206857
• PubChem SID: 160966224; 46508871; 24896467
• PubChem CID: 98487

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6662144
• LogD (pH = 7.4): 0.6662149
• Log P: 0.6662148
• Molar Refractivity: 41.5996 cm^3
• Polarizability: 15.685295 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.64
• LOG S: -1.52
• Solubility (Water): 4.58e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 131-135°C; 132.5-135.5 °C(lit.)

Safety Information

• RTECS: CV5463333
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4CONH2

DETAILS

MP Biomedicals - 05221282

MP Biomedicals Rare Chemical collection

DrugBank - DB03073

Drug information: experimental

Sigma Aldrich - M10050

Packaging
5, 25 g in glass bottle