methyl 3-iodobenzoate

• ChemBase ID: 15106
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: c1cc(cc(c1)C(=O)OC)I
• Canonical SMILES: COC(=O)c1cccc(c1)I
• InChI: InChI=1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
• InChIKey: NPXOIGSBRLCOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodobenzoate
• IUPAC Traditional name: methyl 3-iodobenzoate
• Synonyms: Methyl 3-iodobenzoate; Methyl 3-iodobenzoate; 3-碘苯甲酸甲酯

Database IDs

• CAS Number: 618-91-7
• EC Number: 210-570-4
• MDL Number: MFCD00061093
• PubChem SID: 160978413
• PubChem CID: 69258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9056673
• LogD (pH = 7.4): 2.9056673
• Log P: 2.9056673
• Molar Refractivity: 51.4458 cm^3
• Polarizability: 19.985401 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-51/53
• Safety Statements: 53-26-39-61
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H7IO2

DETAILS

Sigma Aldrich - 706388

Packaging
5, 25 g in glass bottle