3-iodoaniline

• ChemBase ID: 16303
• Molecular Formular: C6H6IN
• Molecular Mass: 219.02301
• Monoisotopic Mass: 218.9544972
• SMILES: c1cc(cc(c1)N)I
• Canonical SMILES: Nc1cccc(c1)I
• InChI: InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
• InChIKey: FFCSRWGYGMRBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodoaniline
• IUPAC Traditional name: benzenamine, 3-iodo-
• Synonyms: 3-Aminoiodobenzene; 1-Amino-3-iodobenzene; 3-Iodoaniline; 3-Iodoaniline; m-IODOANILINE; 3-Iodoaniline; 3-碘苯胺

Database IDs

• CAS Number: 626-01-7
• EC Number: 210-922-7
• MDL Number: MFCD00007781
• Beilstein Number: 636058
• PubChem SID: 24896111; 160979610
• PubChem CID: 12271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0675046
• LogD (pH = 7.4): 2.0731914
• Log P: 2.0732644
• Molar Refractivity: 44.1209 cm^3
• Polarizability: 16.62225 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21-24 °C(lit.); 21-24°C; 21-24°C
• Boiling Point: 145-146 °C/15 mmHg(lit.); 145-146°C/15mm; 145-146°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.820; 1.821; 1.821 g/mL at 25 °C(lit.)
• Refractive Index: 1.6820; n20/D 1.682(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive; IRRITANT, LIGHT SENSITIVE; Light Sensitive
• RTECS: BY3750000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 20/21/22-37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319; H302-H312-H315-H332-H335
• GHS Precautionary statements: P261-P280; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: IC6H4NH2

DETAILS

MP Biomedicals - 05212523

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I7209

Packaging
5, 25 g in glass bottle