1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 151644
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: c1ccc2c(c1)CCCC2N
• Canonical SMILES: NC1CCCc2c1cccc2
• InChI: InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2
• InChIKey: JRZGPXSSNPTNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: (±)-1,2,3,4-Tetrahydro-1-naphthylamine; 1,2,3,4-Tetrahydro-1-naphthylamine; 1,2,3,4-Tetrahydro-1-naphthylamine; (+/-)-1,2,3,4-四氢-1-萘胺; 1,2,3,4-四氢-1-萘胺

Database IDs

• CAS Number: 2217-40-5
• EC Number: 218-712-7
• MDL Number: MFCD00001740
• PubChem SID: 24854894; 162245794
• PubChem CID: 18066

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.92047
• LogD (pH = 7.4): -0.19281884
• Log P: 2.0878072
• Molar Refractivity: 46.7132 cm^3
• Polarizability: 18.460941 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 246-247 °C/714 mmHg(lit.); 246-247°C/714mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.026; 1.026 g/mL at 25 °C(lit.)
• Refractive Index: 1.5640; n20/D 1.562(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H13N

DETAILS

Sigma Aldrich - 247820

Packaging
5, 25 g in glass bottle