Home > Compound List > Compound details
21803-75-8 molecular structure
click picture or here to close

4-amino-3-chlorobenzonitrile

ChemBase ID: 16299
Molecular Formular: C7H5ClN2
Molecular Mass: 152.581
Monoisotopic Mass: 152.01412585
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C#N)Cl)N
Canonical SMILES:
N#Cc1ccc(c(c1)Cl)N
InChI:
InChI=1S/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
InChIKey:
OREVCMGFYSUYPX-UHFFFAOYSA-N

Cite this record

CBID:16299 http://www.chembase.cn/molecule-16299.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-3-chlorobenzonitrile
IUPAC Traditional name
4-amino-3-chlorobenzonitrile
Synonyms
3-Chloro-4-aminobenzonitrile
4-Amino-3-chlorobenzonitrile
4-Amino-3-chlorobenzonitrile
2-Chloro-4-cyanoaniline
4-氨基-3-氯苯腈
4-氨基-3-氯苯甲腈
CAS Number
21803-75-8
EC Number
000-000-0
MDL Number
MFCD00052917
Beilstein Number
1817655
PubChem SID
24873920
160979606
PubChem CID
519896

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.569897  H Acceptors
H Donor LogD (pH = 5.5) 1.6044589 
LogD (pH = 7.4) 1.6044607  Log P 1.6044607 
Molar Refractivity 41.2848 cm3 Polarizability 15.17771 Å3
Polar Surface Area 49.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-102°C expand Show data source
101 - 102°C expand Show data source
102-105 °C(lit.) expand Show data source
98-104°C expand Show data source
Hydrophobicity(logP)
1.809 expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) 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
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
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
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
H301-H312-H332-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
H2NC6H3(Cl)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 519596 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle