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102-49-8 molecular structure
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(3,4-dichlorophenyl)methanamine

ChemBase ID: 75835
Molecular Formular: C7H7Cl2N
Molecular Mass: 176.04318
Monoisotopic Mass: 174.99555459
SMILES and InChIs

SMILES:
NCc1cc(c(cc1)Cl)Cl
Canonical SMILES:
NCc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C7H7Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
InChIKey:
IXHNFOOSLAWRBQ-UHFFFAOYSA-N

Cite this record

CBID:75835 http://www.chembase.cn/molecule-75835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,4-dichlorophenyl)methanamine
IUPAC Traditional name
(3,4-dichlorophenyl)methanamine
Synonyms
3,4-Dichlorobenzylamine
3,4-DICHLOROBENZYLAMINE
3,4-Dichlorobenzylamine 97%
3,4-二氯苄胺
3,4-二氯苯甲胺
CAS Number
102-49-8
EC Number
203-035-1
MDL Number
MFCD00008114
Beilstein Number
508818
PubChem SID
24893975
162040753
PubChem CID
1608

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6628376  LogD (pH = 7.4) 0.397759 
Log P 2.3071036  Molar Refractivity 44.141 cm3
Polarizability 17.464361 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80-82°C expand Show data source
80-82°C/0.6mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.32 g/mL at 25 °C(lit.) expand Show data source
1.322 expand Show data source
Refractive Index
1.5780 expand Show data source
n20/D 1.578(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2735 expand Show data source
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 3 expand Show data source
Purity
95% expand Show data source
96% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl2C6H3CH2NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202975 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D58600 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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