2-[(naphthalen-1-yl)carbamoyl]benzoic acid

• ChemBase ID: 158006
• Molecular Formular: C18H13NO3
• Molecular Mass: 291.30072
• Monoisotopic Mass: 291.08954328
• SMILES: c1ccc2c(c1)cccc2NC(=O)c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)
• InChIKey: JXTHEWSKYLZVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(naphthalen-1-yl)carbamoyl]benzoic acid
• IUPAC Traditional name: naptalam
• Synonyms: N-(1-Naphthyl)phthalamidic acid; Naptalam; N-(1-Naphthyl)phthalamic acid; 2-(1-Naphthylcarbamoyl)benzoic acid; Naptalam; N-1-Naphthylphthalamidic acid; N-(1-萘基)酞氨酸; 抑草生; 抑草生; N-1-萘基酞氨酸

Database IDs

• CAS Number: 132-66-1
• MDL Number: MFCD00037725
• Beilstein Number: 2814102
• Merck Index: 146418
• PubChem SID: 24899188; 24860171; 162252142
• PubChem CID: 8594

CALCULATED PROPERTIES

• Acid pKa: 2.91019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.168503
• LogD (pH = 7.4): 0.22785984
• Log P: 3.7121904
• Molar Refractivity: 85.2979 cm^3
• Polarizability: 32.77503 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-190 °C; 185-190°C
• Density: 1.400

Safety Information

• RTECS: TH7350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Hazard statements: H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C18H13NO3

DETAILS

Sigma Aldrich - 33371

Legal Information
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