(3-iodophenyl)methanamine

• ChemBase ID: 87988
• Molecular Formular: C7H8IN
• Molecular Mass: 233.04959
• Monoisotopic Mass: 232.97014726
• SMILES: NCc1cc(ccc1)I
• Canonical SMILES: NCc1cccc(c1)I
• InChI: InChI=1S/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
• InChIKey: LQLOGZQVKUNBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-iodophenyl)methanamine
• IUPAC Traditional name: (3-iodophenyl)methanamine
• Synonyms: 3-Iodobenzylamine; 3-Iodobenzyl amine; 3-Iodobenzylamine; 3-碘苄胺; 3-碘苯甲胺

Database IDs

• CAS Number: 696-40-2
• MDL Number: MFCD00192227
• Beilstein Number: 2689602
• PubChem SID: 24846513; 162075028
• PubChem CID: 97012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.95152605
• LogD (pH = 7.4): 0.0495292
• Log P: 2.0279586
• Molar Refractivity: 47.8939 cm^3
• Polarizability: 18.770466 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132 °C/8 mmHg(lit.); 132°C/8mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.748; 1.748 g/mL at 25 °C(lit.)
• Refractive Index: 1.6375

Safety Information

• Storage Warning: Air & Light Sensitive
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34; 63-36/37/38-42/43
• Safety Statements: 23-26-36/37/39; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H315-H317-H319-H334-H335-H361
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%; 97%
• Linear Formula: IC6H4CH2NH2

DETAILS

Sigma Aldrich - 100064

Packaging
1, 5 g in glass bottle