4-(methoxycarbonyl)benzoic acid

• ChemBase ID: 21916
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(c1ccc(C(=O)OC)cc1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
• InChIKey: REIDAMBAPLIATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: methyl terephthalate
• Synonyms: mono-Methyl terephthalate; Mono-Methyl terephthalate; 4-(Methoxycarbonyl)benzoic acid; mono-Methyl terephthalate; Methyl 4-carboxybenzoate; Terephthalic acid monomethyl ester; Methyl hydrogen terephthalate; 对苯二甲酸单甲酯

Database IDs

• CAS Number: 1679-64-7
• EC Number: 216-849-7
• MDL Number: MFCD00002557
• Beilstein Number: 1911082
• PubChem SID: 24859733; 24888677; 160985223
• PubChem CID: 15513

CALCULATED PROPERTIES

• Acid pKa: 3.615955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2456583
• LogD (pH = 7.4): -1.7030994
• Log P: 1.6343057
• Molar Refractivity: 45.3395 cm^3
• Polarizability: 17.139103 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223 °C; 220-223 °C(lit.); 220-223°C; 220-223°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 97%; 98%; 99+%
• Grade: purum
• Linear Formula: 4-(HO2C)C6H4CO2CH3

DETAILS

Sigma Aldrich - 328383

Packaging
5, 25 g in glass bottle