CAS 22227-55-0 2-Nitro-4-(trifluoromethyl)benzamide (HCID 2775779)

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Basic information

CAS: 22227-55-0
Standard SMILES: NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: LIDIBDAQJHIRBO-UHFFFAOYSA-N
Molecular formula: C8H5F3N2O3
Average molar mass: 234.13 g/mol
Monoisotopic mass: 234.02522668

Names & identifiers

Preferred name: 2-Nitro-4-(trifluoromethyl)benzamide
IUPAC: 2-nitro-4-(trifluoromethyl)benzamide
English name: 2-Nitro-4-trifluoromethylbenzamide 97
Molecular formula: C8H5F3N2O3
Molecular weight: 234.13

Names & synonyms

2-nitro-4-(trifluoromethyl)benzamide22227-55-0MFCD030939412-Nitro-4-trifluoromethylbenzamide2-nitro-4-trifluoromethyl-benzamideSCHEMBL165527DTXSID30379690LIDIBDAQJHIRBO-UHFFFAOYSA-NSBB098183AKOS015889454AKOS025117160GS-2013

Show more names

2-Nitro-4-trifluoromethylbenzamide 97Benzamide, 2-nitro-4-(trifluoromethyl)-

2-Nitro-4-trifluoromethylbenzamide, 97%

Database identifiers

CAS: 22227-55-0
PubChem CID: 2775779
DTXSID: DTXSID30379690

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 88.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 300

Physicochemical properties

Melting point: 167 · 167-170 °C(lit.)
InChI: 1S/C8H5F3N2O3/c9-8(10,11)4-1-2-5(7(12)14)6(3-4)13(15)16/h1-3H,(H2,12,14)
InChIKey: LIDIBDAQJHIRBO-UHFFFAOYSA-N
SMILES: NC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2924297099 · 2924297099
Storage Class: 11 · 11 - Combustible Solids