2-(naphthalen-1-yloxy)acetic acid

• ChemBase ID: 5910
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: C(=O)(COc1cccc2ccccc12)O
• Canonical SMILES: OC(=O)COc1cccc2c1cccc2
• InChI: InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)
• InChIKey: GHRYSOFWKRRLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yloxy)acetic acid
• IUPAC Traditional name: α-naphthoxyacetic acid; naphthyloxyacetic acid
• Synonyms: α-NAPHTHOXYACETIC ACID; β-NAPHTHOXYACETIC ACID; 1-Naphthoxyacetic acid; Naphthoxyacetic acid; NAPHTHYLOXYACETIC ACID; 2-(1-Naphthyloxy)acetic acid; (1-naphthyloxy)acetic acid; 2-(naphthalen-1-yloxy)acetic acid; 1-萘氧基乙酸

Database IDs

• CAS Number: 2976-75-2; 120-23-0
• EC Number: 204-380-0; 221-023-4
• MDL Number: MFCD00003927
• Beilstein Number: 1912165
• PubChem SID: 24855454; 99444757; 160969336
• PubChem CID: 76313

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.04863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8201825
• LogD (pH = 7.4): -0.8474813
• Log P: 2.2830346
• Molar Refractivity: 55.056 cm^3
• Polarizability: 22.704048 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.65
• LOG S: -2.93
• Solubility (Water): 2.37e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 155-157°C; 191 - 193°C; 193-197°C; 195-197 °C(lit.)
• Partition Coefficient: 2.587
• Hydrophobicity(logP): 2.524

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: AI9659000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:22
• Safety Statements: 26-37; S:36/37/39
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 98%; 98+%
• Linear Formula: C10H7OCH2CO2H

DETAILS

MP Biomedicals - 05211661

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05211682

MP Biomedicals Rare Chemical collection

DrugBank - DB08286

Drug information: experimental

Sigma Aldrich - 255416

Packaging
1 g in glass bottle