4-Chloro-3-(trifluoromethyl)benzonitrile - CAS 1735-54-2
Catalog: |
BB012931 |
Product Name: |
4-Chloro-3-(trifluoromethyl)benzonitrile |
CAS: |
1735-54-2 |
Synonyms: |
4-chloro-3-(trifluoromethyl)benzonitrile; 4-chloro-3-(trifluoromethyl)benzonitrile |
IUPAC Name: | 4-chloro-3-(trifluoromethyl)benzonitrile |
Description: | 4-Chloro-3-(trifluoromethyl)benzonitrile (CAS# 1735-54-2) is a useful research chemical. |
Molecular Weight: | 205.56 |
Molecular Formula: | C8H3ClF3N |
Canonical SMILES: | C1=CC(=C(C=C1C#N)C(F)(F)F)Cl |
InChI: | InChI=1S/C8H3ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H |
InChI Key: | VBPYHJRQZZCFCW-UHFFFAOYSA-N |
Boiling Point: | 100-105 °C / 11 mmHg |
Melting Point: | 66-68 °C |
Purity: | 95 % |
Density: | 1.664 g/cm3 |
MDL: | MFCD00190117 |
LogP: | 3.23048 |
GHS Hazard Statement: | H302+H332 (96.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
WO-2020043866-A1 | Compounds | 20180831 |
EP-3843844-A1 | Compounds | 20180831 |
US-2021171475-A1 | Compounds | 20180831 |
DE-102017114250-B3 | Organic molecules, in particular for use in optoelectronic devices | 20170627 |
EP-3642302-A1 | Organic molecules, in particular for use in optoelectronic devices | 20170627 |
Complexity: | 229 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.9906113 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.9906113 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.9 |
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