2-amino-3-chloro-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 112620
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: NC1=C(Cl)C(=O)c2ccccc2C1=O
• Canonical SMILES: NC1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2
• InChIKey: OBLNWSCLAYSJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chloro-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-amino-3-chloronaphthalene-1,4-dione
• Synonyms: 2-AMINO-3-CHLORO-1,4-NAPHTHOQUINONE; Quinoclamine; 2-Amino-3-chloro-1,4-naphthoquinone; 2-amino-3-chloronaphthalene-1,4-dione; 2-Amino-3-chloro-1,4-naphthoquinone; Quinoclamine; 2-氨基-3-氯-1,4-萘醌; 灭藻醌

Database IDs

• CAS Number: 2797-51-5
• EC Number: 220-529-2
• MDL Number: MFCD00001680
• PubChem SID: 162097516
• PubChem CID: 17748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72743165
• LogD (pH = 7.4): 0.72743165
• Log P: 0.72743165
• Molar Refractivity: 54.5994 cm^3
• Polarizability: 19.847187 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.452538

PROPERTIES

Physical Property

• Melting Point: 202°C

Safety Information

• RTECS: QL350000; QL7350000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-23-36-50/53; R:22
• Safety Statements: 26-45-60-61; 4-9-20-26-36-45-57; S:36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H331-H400; H331-H302-H319-H400-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P311; P261-P280-P305+P351+P338-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 95+%; 97%; 98%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H6ClNO2

DETAILS

MP Biomedicals - 05224981

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 32719

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH