(naphthalen-1-yloxy)phosphonic acid

• ChemBase ID: 148416
• Molecular Formular: C10H9O4P
• Molecular Mass: 224.149821
• Monoisotopic Mass: 224.0238454
• SMILES: c1ccc2c(c1)cccc2OP(=O)(O)O
• Canonical SMILES: OP(=O)(Oc1cccc2c1cccc2)O
• InChI: InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)
• InChIKey: YNXICDMQCQPQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (naphthalen-1-yloxy)phosphonic acid
• IUPAC Traditional name: naphthalen-1-yloxyphosphonic acid
• Synonyms: 1-Naphthyl phosphate; 1-萘基磷酸酯

Database IDs

• CAS Number: 1136-89-6
• EC Number: 214-502-4
• MDL Number: MFCD00003921
• PubChem SID: 24897741; 162242592
• PubChem CID: 2115

CALCULATED PROPERTIES

• Acid pKa: 1.7687037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3771822
• LogD (pH = 7.4): -1.1169077
• Log P: 2.0052922
• Molar Refractivity: 55.362 cm^3
• Polarizability: 22.66778 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... EGFR(1956), LCK(3932)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H9O4P

DETAILS

Sigma Aldrich - N5602

Packaging
1, 5 g in glass bottle