2-(2-amino-6-methylphenyl)-3-methylaniline

• ChemBase ID: 141296
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: Cc1cccc(c1c1c(cccc1N)C)N
• Canonical SMILES: Cc1cccc(c1c1c(C)cccc1N)N
• InChI: InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3
• InChIKey: MCUUKQCKNKUMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-methylphenyl)-3-methylaniline
• IUPAC Traditional name: 2-(2-amino-6-methylphenyl)-3-methylaniline
• Synonyms: (S)-2,2′-Diamino-6,6′-dimethylbiphenyl; (S)-6,6′-Dimethyl-2,2′-diaminobiphenyl; (S)-6,6′-Dimethyl-1,1′-biphenyl-2,2′-diamine; (S)-6,6′-Dimethyl-1,1′-biphenyl-2,2′-diyldiamine; (S)-(-)-6,6′-Dimethyl-2,2′-biphenyldiamine; (R)-2,2′-Diamino-6,6′-dimethylbiphenyl; (R)-6,6′-Dimethyl-2,2′-diaminobiphenyl; (R)-6,6′-Dimethyl-1,1′-biphenyl-2,2′-diamine; (R)-6,6′-Dimethyl-1,1′-biphenyl-2,2′-diyldiamine; (R)-(+)-6,6′-Dimethyl-2,2′-biphenyldiamine; (S)-2,2′-二氨基-6,6′-二甲基联苯; (S)-6,6′-二甲基-2,2′-二氨基联苯; (S)-6,6′-二甲基-1,1′-联苯-2,2′-二基二胺; (S)-6,6′-二甲基-1,1′-联苯-2,2′-二胺; (S)-(-)-6,6′-二甲基-2,2′-联苯二胺; (R)-2,2′-二氨基-6,6′-二甲基联苯; (R)-6,6′-二甲基-2,2′-二氨基联苯; (R)-6,6′-二甲基-1,1′-联苯-2,2′-二基二胺; (R)-6,6′-二甲基-1,1′-联苯-2,2′-二胺; (R)-(+)-6,6′-二甲基-2,2′-联苯二胺

Database IDs

• CAS Number: 3685-06-1; 3685-05-0
• MDL Number: MFCD00114959
• Beilstein Number: 6115962; 5741777
• PubChem SID: 162235530
• PubChem CID: 882241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9351084
• LogD (pH = 7.4): 2.9887385
• Log P: 2.9894621
• Molar Refractivity: 70.6774 cm^3
• Polarizability: 27.203709 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160 °C; 157-161 °C
• Optical Rotation: [α]/D +120±5°, c = 1 in pyridine; [α]/D -120±5°, c = 1 in pyridine

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-50; 22-36-50
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400; H302-H319-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%
• Optical Purity: enantiomeric excess: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C14H16N2

DETAILS

Sigma Aldrich - 670332

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 670448

Packaging
1 g in glass bottle
250 mg in glass bottle