4-chloro-2-iodoaniline

• ChemBase ID: 7187
• Molecular Formular: C6H5ClIN
• Molecular Mass: 253.46807
• Monoisotopic Mass: 252.91552485
• SMILES: c1(cc(ccc1N)Cl)I
• Canonical SMILES: Clc1ccc(c(c1)I)N
• InChI: InChI=1S/C6H5ClIN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
• InChIKey: FLEJOBRWKBPUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-iodoaniline
• IUPAC Traditional name: 4-chloro-2-iodoaniline
• Synonyms: 4-Chloro-2-iodoaniline; 4-Chloro-2-iodoaniline; 4-氯-2-碘苯胺

Database IDs

• CAS Number: 63069-48-7
• EC Number: 263-839-3
• MDL Number: MFCD01863737
• PubChem SID: 24873867; 160970494
• PubChem CID: 2757615

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.6769195
• LogD (pH = 7.4): 2.677304
• Log P: 2.677309
• Molar Refractivity: 48.9257 cm^3
• Polarizability: 18.606764 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Melting Point: 39 - 43°C; 39-43 °C(lit.); 40-42°C; 41-44°C
• Flash Point: >109 °C; >110(230°F); >228.2 °F
• Hydrophobicity(logP): 3.129

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Nature polluting (N); Toxic (T); X
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25-37/38-41-51/53
• Safety Statements: 26-36/37/39-45-61; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: ClC6H3(I)NH2

DETAILS

Sigma Aldrich - 516139

Packaging
5 g in glass bottle