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6574-99-8 molecular structure
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3,4-dichlorobenzonitrile

ChemBase ID: 75093
Molecular Formular: C7H3Cl2N
Molecular Mass: 172.01142
Monoisotopic Mass: 170.96425446
SMILES and InChIs

SMILES:
N#Cc1cc(c(cc1)Cl)Cl
Canonical SMILES:
N#Cc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKey:
KUWBYWUSERRVQP-UHFFFAOYSA-N

Cite this record

CBID:75093 http://www.chembase.cn/molecule-75093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dichlorobenzonitrile
IUPAC Traditional name
3,4-dichlorobenzonitrile
Synonyms
3,4-Dichlorobenzonitrile 97%
3,4-dichlorobenzonitrile
3,4-Dichlorobenzonitrile
3,4-二氯苯甲腈
3,4-二氯苯腈
CAS Number
6574-99-8
EC Number
229-494-8
MDL Number
MFCD00016379
Beilstein Number
2326352
PubChem SID
24846158
24877864
162040011
PubChem CID
81051

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0374312  LogD (pH = 7.4) 3.0374312 
Log P 3.0374312  Molar Refractivity 41.3892 cm3
Polarizability 15.965 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-74°C expand Show data source
70-72°C expand Show data source
70-75 °C expand Show data source
74-78 °C(lit.) expand Show data source
Storage Warning
Irritant/Toxic expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
Cl2C6H3CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 532177 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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