1-iodo-2,3-dimethylbenzene

• ChemBase ID: 9922
• Molecular Formular: C8H9I
• Molecular Mass: 232.06153
• Monoisotopic Mass: 231.97489829
• SMILES: c1(I)c(C)c(C)ccc1
• Canonical SMILES: Cc1c(C)cccc1I
• InChI: InChI=1S/C8H9I/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
• InChIKey: DANMWBNOPFBJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2,3-dimethylbenzene
• IUPAC Traditional name: 1-iodo-2,3-dimethylbenzene
• Synonyms: 1,2-Dimethyl-3-iodobenzene; 2,3-Dimethyliodobenzene; 3-Iodo-o-xylene; 1-Iodo-2,3-dimethylbenzene; 3-Iodo-o-xylene; 3-碘代邻二甲苯

Database IDs

• CAS Number: 31599-60-7
• EC Number: 000-000-0
• MDL Number: MFCD00041437
• Beilstein Number: 1929733
• PubChem SID: 160973229
• PubChem CID: 141645

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.929033
• LogD (pH = 7.4): 3.929033
• Log P: 3.929033
• Molar Refractivity: 49.5029 cm^3
• Polarizability: 18.922068 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C/15mm; 98-100°C/15mm
• Flash Point: >110°C; >110°C(230°F)
• Density: 1.64; 1.640
• Refractive Index: 1.603; 1.6030; 1.64

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%