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102151-33-7 molecular structure
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3-chloro-4-methoxybenzonitrile

ChemBase ID: 142288
Molecular Formular: C8H6ClNO
Molecular Mass: 167.59234
Monoisotopic Mass: 167.0137915
SMILES and InChIs

SMILES:
COc1ccc(cc1Cl)C#N
Canonical SMILES:
N#Cc1ccc(c(c1)Cl)OC
InChI:
InChI=1S/C8H6ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKey:
SUFOLDHSHRVSQV-UHFFFAOYSA-N

Cite this record

CBID:142288 http://www.chembase.cn/molecule-142288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-methoxybenzonitrile
IUPAC Traditional name
3-chloro-4-methoxybenzonitrile
Synonyms
3-Chloro-4-methoxybenzonitrile
3-Chloro-4-methoxybenzonitrile
3-氯-4-甲氧基苯甲腈
CAS Number
102151-33-7
EC Number
000-000-0
MDL Number
MFCD03093073
Beilstein Number
5926726
PubChem SID
24883387
162236518
PubChem CID
4323105

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2757154  LogD (pH = 7.4) 2.2757154 
Log P 2.2757154  Molar Refractivity 43.0476 cm3
Polarizability 16.578983 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-111 °C(lit.) expand Show data source
108-109°C 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
German water hazard class
3 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
22-36/37/38-43 expand Show data source
Safety Statements
26-36 expand Show data source
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-H315-H317-H319-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, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
97+% expand Show data source
Linear Formula
CH3OC6H3(Cl)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 645575 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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