2-Fluorobenzamide
Basic information
- CAS
445-28-3- Standard SMILES
NC(=O)c1ccccc1F- InChIKey
KGGHWIKBOIQEAJ-UHFFFAOYSA-N- Molecular formula
- C7H6FNO
- Average molar mass
- 139.13 g/mol
- Monoisotopic mass
- 139.04334198
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Fluorobenzamide
- IUPAC
- 2-fluorobenzamide
- English name
- 2-Fluorobenzamide
- Molecular formula
- C7H6FNO
- Molecular weight
- 139.13
Names & synonyms
2-Fluorobenzamide445-28-3Benzamide, 2-fluoro-Benzamide, o-fluoro-HM4GB9599UDTXSID4075407RefChem:87143DTXCID0040337207-157-6o-FluorobenzamideMFCD00007970ortho-Fluorobenzamide
Show more names
Benzamide, 2-fLo-fluoro-benzamid2-fluoro-benzamid2-Fluorobenzamide>ortho-Fluorobenzamide2-Fluorobenzamide,98%LABOTEST-BB LT00848244
o-Fluorobenzoic acid amideBRN 2325863EINECS 207-157-6fluorobenzamidefluorobenzene-carboxamide2-Fluorobenzamide, 98%2-carbamoyl-1-fluorobenzeneA1CT0
Database identifiers
- CAS
445-28-3- PubChem CID
- 67964
- DTXSID
DTXSID4075407- ChEMBL
CHEMBL121910- UNII
- HM4GB9599U
- EC Number
- 207-157-6
- Nikkaji
- J149.989K
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
LogP0.64
Vapor Pressure0.00109 [mmHg]
Physical DescriptionWhite powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 117 · 117-119 °C (lit.)
- Boiling point
- 238.4 · 238.4±23.0 °C(Predicted)
- Density
- 1.2099 · 1.2099 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- powder to crystal
- pka
- 15.27 · 15.27±0.50(Predicted)
- color
- White to Almost white
- BRN
- 2325863 · 2325863
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Benzamide.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- CV4953333
- hs_code
- 29242990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses2-Fluorobenzamide can be useful in microwave assisted preparation of oxazole-dehydrozingerone based hybrid molecules as anti-tubercular agents and their docking for Mtb DNA gyrase.
General Description2-Fluorobenzamide inhibits the activity of poly(ADP-ribose) synthetase in vitro. It undergoes coupling with anilines in the presence of lithium amides to yield N-arylanthranilamides.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
26 records
Compound notes
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