CAS 85118-04-3 3,4-Difluorobenzamide (HCID 522832)

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Basic information

CAS: 85118-04-3
Standard SMILES: NC(=O)c1ccc(F)c(F)c1
InChIKey: CMWOHNIHUBDEAG-UHFFFAOYSA-N
Molecular formula: C7H5F2NO
Average molar mass: 157.12 g/mol
Monoisotopic mass: 157.03392022

Names & identifiers

Preferred name: 3,4-Difluorobenzamide
IUPAC: 3,4-difluorobenzamide
English name: 3,4-DIFLUOROBENZAMIDE
Molecular formula: C7H5F2NO
Molecular weight: 157.12

Names & synonyms

3,4-Difluorobenzamide85118-04-3EINECS 285-656-8CMWOHNIHUBDEAG-UHFFFAOYSA-DTXSID00234242RefChem:486028DTXCID00156733285-656-8InChI=1/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)MFCD00015549Benzamide, 3,4-fluoro-3,4-diflurobenzamide

Show more names

Baroxavir impurity 17Benzamide, 3,4-difluoro-3,4-Difluorobenzamide>3,4-Difluorobenzamide97%3,4-Difluorobenzamide 97%3,4-Difluorobenzamide , 3,4-Difluorobenzamide

3,4-Difluorobenzamide #SCHEMBL2896333,4-Difluorobenzamide, 97%CHEMBL32355783,4-Difluoro-benzamide2HOSCHEMBL5797795SCHEMBL22380829

Database identifiers

CAS: 85118-04-3
PubChem CID: 522832
DTXSID: DTXSID00234242
ChEMBL: CHEMBL3235578
EC Number: 285-656-8
Nikkaji: J208.416C

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 129 · 129-133 °C (lit.)
storage temp.: Store at room temperature
form: powder to crystal
color: White to Light yellow
BRN: 4177621 · 4177621
InChI: 1S/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)
InChIKey: CMWOHNIHUBDEAG-UHFFFAOYSA-N
SMILES: NC(=O)c1ccc(F)c(F)c1
CAS DataBase Reference: 85118 · 85118-04-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.