4-chloroaniline

• ChemBase ID: 135274
• Molecular Formular: C6H6ClN
• Molecular Mass: 128.5649489
• Monoisotopic Mass: 128.01591177
• SMILES: c1cc(ccc1[15NH2])Cl
• Canonical SMILES: [15NH2]c1ccc(cc1)Cl
• InChI: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2/i8+1
• InChIKey: QSNSCYSYFYORTR-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroaniline
• IUPAC Traditional name: 4-chloroaniline
• Synonyms: 4-Chloroaniline-15N; 4-氯苯胺-15N

Database IDs

• CAS Number: 24176-54-3
• MDL Number: MFCD04118242
• PubChem SID: 162229549
• PubChem CID: 12196149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7441368
• LogD (pH = 7.4): 1.748311
• Log P: 1.7483646
• Molar Refractivity: 35.5632 cm^3
• Polarizability: 13.317585 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70 °C(lit.)
• Boiling Point: 232 °C(lit.)
• Flash Point: 120 °C; 248 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-23/24/25-43-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H317-H350-H410
• GHS Precautionary statements: P201-P261-P273-P280-P301 + P310-P311
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 128.54 by atom % calculation
• Linear Formula: ClC6H415NH2

DETAILS

Sigma Aldrich - 609579

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.