4-chloronaphthalen-1-amine

• ChemBase ID: 110537
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: Nc1ccc(Cl)c2c1cccc2
• Canonical SMILES: Clc1ccc(c2c1cccc2)N
• InChI: InChI=1S/C10H8ClN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2
• InChIKey: DEPDZGNUVOAZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloronaphthalen-1-amine
• IUPAC Traditional name: 4-chloronaphthalen-1-amine
• Synonyms: 4-Chloro-1-naphthylamine; 1-Amino-4-chloronaphthalene; 1-AMINO-4-CHLORONAPHTHALENE; 4-氯-1-萘胺; 1-氨基-4-氯萘

Database IDs

• CAS Number: 4684-12-2
• EC Number: 225-138-0
• MDL Number: MFCD00004024
• PubChem SID: 24890890; 162096153
• PubChem CID: 78408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7352777
• LogD (pH = 7.4): 2.737809
• Log P: 2.7378414
• Molar Refractivity: 52.0134 cm^3
• Polarizability: 20.86703 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 98%
• Linear Formula: H2NC10H6Cl

DETAILS

MP Biomedicals - 05215451

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A46404

Packaging
1, 5 g in glass bottle