3-[(3-aminophenyl)methyl]aniline

• ChemBase ID: 109804
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: Nc1cc(Cc2cc(N)ccc2)ccc1
• Canonical SMILES: Nc1cccc(c1)Cc1cccc(c1)N
• InChI: InChI=1S/C13H14N2/c14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11/h1-6,8-9H,7,14-15H2
• InChIKey: CKOFBUUFHALZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminophenyl)methyl]aniline
• IUPAC Traditional name: 3-[(3-aminophenyl)methyl]aniline
• Synonyms: 4,4'-DIAMINODIPHENYLMETHANE PRACTICAL GRADE; 3,3′-Methylenedianiline; 3,3'-Methylenedianiline; 3,3'-Diaminodiphenylmethane; 3,3′-甲撑二苯胺; 3,3'-二氨基二苯基甲烷

Database IDs

• CAS Number: 101-77-9; 19471-12-6
• EC Number: 202-974-4; 000-000-0
• MDL Number: MFCD00014777
• Beilstein Number: 2100449
• PubChem SID: 162096308; 24863550
• PubChem CID: 146486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3104782
• LogD (pH = 7.4): 2.405867
• Log P: 2.407188
• Molar Refractivity: 65.196 cm^3
• Polarizability: 24.01315 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-82°C; 81-84 °C(lit.); 89°C

Safety Information

• RTECS: BY5425000
• European Hazard Symbols: Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-40; 20/21/22-40; R:20/21/22-43-45-48/20/21-51/53
• Safety Statements: 7-22-26-37/39; 9-36/37; S:45-53-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351; H331-H302-H312-H351
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Grade: PRACTICAL
• Linear Formula: CH2(C6H4NH2)2

DETAILS

MP Biomedicals - 05212631

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 378267

Packaging
1, 5 g in glass bottle