3-iodophenol

• ChemBase ID: 8777
• Molecular Formular: C6H5IO
• Molecular Mass: 220.00777
• Monoisotopic Mass: 219.93851278
• SMILES: c1cc(cc(c1)O)I
• Canonical SMILES: Oc1cccc(c1)I
• InChI: InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H
• InChIKey: FXTKWBZFNQHAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodophenol
• IUPAC Traditional name: 3-iodophenol
• Synonyms: 3-Iodophenol; m-IODOPHENOL; 3-Iodophenol; 3-碘苯酚

Database IDs

• CAS Number: 626-02-8
• EC Number: 210-923-2
• MDL Number: MFCD00002261
• Beilstein Number: 2039304
• PubChem SID: 160972084; 24895915
• PubChem CID: 12272

CALCULATED PROPERTIES

• Acid pKa: 8.898869
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5984528
• LogD (pH = 7.4): 2.585153
• Log P: 2.598625
• Molar Refractivity: 41.4014 cm^3
• Polarizability: 16.148947 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-43°C; 42-44 °C(lit.); 42-44°C
• Boiling Point: 190°C/97.5mm
• Flash Point: >110°C(230°F); >113°C; 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR; Irritant/Lachrymatory/Light Sensitive/Keep Cold; Light Sensitive
• RTECS: SL5490000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: IC6H4OH

DETAILS

MP Biomedicals - 05212529

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I10007

Packaging
5, 25 g in glass bottle