4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline

• ChemBase ID: 56136
• Molecular Formular: C13H12Cl2N2
• Molecular Mass: 267.15378
• Monoisotopic Mass: 266.03775375
• SMILES: c1(cc(ccc1N)Cc1ccc(c(c1)Cl)N)Cl
• Canonical SMILES: Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N
• InChI: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2
• InChIKey: IBOFVQJTBBUKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline
• IUPAC Traditional name: MOCA; bis amine
• Synonyms: ?4,4'-Methylene-bis(2-chloroaniline); ?Cyanaset; ?Quodorole; ?Dacpm; ?Curalin M; ?Diamet Kh; ?Millionate M; ?Bis amine; ?MOCA; ?Bisamine S; 4,4'-Methylenebis(2-chloroaniline); 4,4′-Diamino-3,3′-dichlorodiphenylmethane; 4,4′-Methylene-bis(2-chloroaniline); [4-(4-Amino-3-chlorobenzyl)-2-chlorophenyl]amine; 4,4′-二氨基-3,3′-二氯二苯甲烷; 4,4′-亚甲基双(2-氯苯胺)

Database IDs

• CAS Number: 101-14-4
• EC Number: 202-918-9
• MDL Number: MFCD00047829
• Beilstein Number: 1882318
• PubChem SID: 24884819; 162060899; 24847326; 24869822
• PubChem CID: 7543
• CHEMBL: 82846
• Chemspider ID: 7262
• KEGG ID: C10999
• Wikipedia Title: 4,4'-Methylenebis(2-chloroaniline)

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6135705
• LogD (pH = 7.4): 3.6152558
• Log P: 3.6152773
• Molar Refractivity: 74.8056 cm^3
• Polarizability: 27.698492 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: off white powder
• Melting Point: 102-107 °C(lit.); 102-107°C (lit.)
• Boiling Point: 202-214 °C/0.3 mmHg(lit.); 412°C @ 760mmHg
• Flash Point: 113 °C; 203°C; 235.4 °F
• Density: 1.354g/cm^3

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-22-50/53
• Safety Statements: 53-45-60-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H302-H350-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 85%; 95+%
• Grade: analytical standard, for environmental analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH2[C6H3(Cl)NH2]2

DETAILS

Sigma Aldrich - 117323

Packaging
1 kg in poly bottle
250 g in poly bottle

Sigma Aldrich - 66681

Other Notes
Standard for determining aromatic amines released from azo-dyes in commodities1

Sigma Aldrich - 31673

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.