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101-14-4 molecular structure
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4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline

ChemBase ID: 56136
Molecular Formular: C13H12Cl2N2
Molecular Mass: 267.15378
Monoisotopic Mass: 266.03775375
SMILES and InChIs

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

Cite this record

CBID:56136 http://www.chembase.cn/molecule-56136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6135705  LogD (pH = 7.4) 3.6152558 
Log P 3.6152773  Molar Refractivity 74.8056 cm3
Polarizability 27.698492 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
insoluble in water expand Show data source
Apperance
off white powder expand Show data source
Melting Point
102-107 °C(lit.) expand Show data source
102-107°C (lit.) expand Show data source
Boiling Point
202-214 °C/0.3 mmHg(lit.) expand Show data source
412°C @ 760mmHg expand Show data source
Flash Point
113 °C expand Show data source
203°C expand Show data source
235.4 °F expand Show data source
Density
1.354g/cm3 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
45-22-50/53 expand Show data source
Safety Statements
53-45-60-61 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
1
2
0
expand Show data source
GHS Hazard statements
H302-H350-H410 expand Show data source
GHS Precautionary statements
P201-P273-P308 + P313-P501 expand Show data source
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 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
85% expand Show data source
95+% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH2[C6H3(Cl)NH2]2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 117323 external link
Packaging
1 kg in poly bottle
250 g in poly bottle
Sigma Aldrich - 66681 external link
Other Notes
Standard for determining aromatic amines released from azo-dyes in commodities1
Sigma Aldrich - 31673 external link
Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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