(3-iodophenyl)methanol

• ChemBase ID: 3027
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: OCc1cccc(I)c1
• Canonical SMILES: OCc1cccc(c1)I
• InChI: InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
• InChIKey: QGCCNWSXJHGUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-iodophenyl)methanol
• IUPAC Traditional name: (3-iodophenyl)methanol; 3-iodo-benzyl alcohol
• Synonyms: 3-Iodobenzyl alcohol; 3-Iodo-Benzyl Alcohol; 3-Iodobenzyl alcohol; m-Iodobenzyl alcohol; (3-Iodophenyl)Methanol; 3-碘苄醇; 3-碘苯甲醇

Database IDs

• CAS Number: 57455-06-8
• EC Number: 260-744-9
• MDL Number: MFCD00004635
• Beilstein Number: 3234821
• PubChem SID: 160966474; 46505183; 24851290
• PubChem CID: 42300

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.933492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1348405
• LogD (pH = 7.4): 2.1348405
• Log P: 2.1348405
• Molar Refractivity: 46.2364 cm^3
• Polarizability: 17.953405 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.95
• LOG S: -2.85
• Solubility (Water): 3.29e-01 g/l

PROPERTIES

Physical Property

• Boiling Point: 252 °C/711 mmHg(lit.); 254-255°C; 254-255°C
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.840; 1.842; 1.842 g/mL at 25 °C(lit.)
• Refractive Index: 1.6350; n20/D 1.636(lit.)

Safety Information

• Storage Warning: Irritant; Light Sensitive
• RTECS: DO8318000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: IC6H4CH2OH

DETAILS

DrugBank - DB03339

Drug information: experimental

Sigma Aldrich - 187887

Packaging
5 g in glass bottle