1-iodo-3-methoxybenzene

• ChemBase ID: 77192
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: O(c1cccc(c1)I)C
• Canonical SMILES: COc1cccc(c1)I
• InChI: InChI=1S/C7H7IO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
• InChIKey: RSHBAGGASAJQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-methoxybenzene
• IUPAC Traditional name: 1-iodo-3-methoxybenzene
• Synonyms: 3-Methoxyiodobenzene; 3-Iodoanisole 98%; 3-Iodoanisole; M-IODOANISOLE; 1-Iodo-3-methoxy-benzene; 1-Iodo-3-methoxybenzene; 3-Methoxyphenyl Iodide; m-Methoxyiodobenzene; NSC 60726; 3-Iodoanisole; 3-碘苯甲醚

Database IDs

• CAS Number: 766-85-8
• EC Number: 212-173-1
• MDL Number: MFCD00001048
• Beilstein Number: 1858896
• PubChem SID: 24854578; 162042066
• PubChem CID: 69839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.744519
• LogD (pH = 7.4): 2.744519
• Log P: 2.744519
• Molar Refractivity: 45.8837 cm^3
• Polarizability: 18.00928 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 243-244°C; 243-244°C; 244-245 °C(lit.)
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.78; 1.780; 1.965 g/mL at 25 °C(lit.)
• Refractive Index: 1.613; 1.6130; n20/D 1.613(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Contains: copper as stabilizer
• Linear Formula: IC6H4OCH3

DETAILS

MP Biomedicals - 05207880

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 242691

Packaging
5, 25, 100 g in glass bottle