1,3-dimethyl benzene-1,3-dicarboxylate

• ChemBase ID: 148404
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: COC(=O)c1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3
• InChIKey: VNGOYPQMJFJDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl benzene-1,3-dicarboxylate
• IUPAC Traditional name: dimethyl isophthalate
• Synonyms: Dimethyl isophthalate; Benzene-1,3-dicarboxylic acid dimethyl ester; 1,3-dimethyl benzene-1,3-dicarboxylate; Isophthalic acid dimethyl ester; Dimethyl isophthalate; 间苯二甲酸二甲酯

Database IDs

• CAS Number: 1459-93-4
• EC Number: 215-951-9
• MDL Number: MFCD00008433
• Beilstein Number: 1912251
• PubChem SID: 162242580; 24851640
• PubChem CID: 15088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9801997
• LogD (pH = 7.4): 1.9801997
• Log P: 1.9801997
• Molar Refractivity: 50.1086 cm^3
• Polarizability: 19.206425 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C; 64-68 °C(lit.); 67-70°C; 68 - 71°C
• Boiling Point: 282°C
• Flash Point: 138°C(280°F); 173 °C; 343.4 °F
• Density: 1.194
• Vapor Pressure: 93.7 mmHg ( 208 °C)
• Vapor Density: 6.8 (vs air)
• Hydrophobicity(logP): 2.08

Safety Information

• RTECS: NT2540000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H303; H319
• GHS Precautionary statements: P305 + P351 + P338; P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 98%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: C6H4-1,3-(CO2CH3)2

DETAILS

Sigma Aldrich - 194239

Packaging
25, 500 g in poly bottle
3 kg in poly drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC