Basic information
- CAS
1583-58-0- Standard SMILES
O=C(O)c1ccc(F)cc1F- InChIKey
NJYBIFYEWYWYAN-UHFFFAOYSA-N- Molecular formula
- C7H4F2O2
- Average molar mass
- 158.1 g/mol
- Monoisotopic mass
- 158.01793581
Names & identifiers
- Preferred name
- 2,4-Difluorobenzoic acid
- IUPAC
- 2,4-difluorobenzoic acid
- English name
- 2,4-Difluorobenzoic acid
- Molecular formula
- C7H4F2O2
- Molecular weight
- 158.1
Names & synonyms
2,4-Difluorobenzoic acid1583-58-0Benzoic acid, 2,4-difluoro-EINECS 216-430-9DTXSID00166397NSC 10312RefChem:82423DTXCID0088888216-430-9InChI=1/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11NJYBIFYEWYWYAN-UHFFFAOYSA-NMFCD00011670
Show more names
RARECHEM AL BO 02452,4-Difluorobenzoic4-Difluorobenzoic acid2,4-Difuorobenzoic acid2,4-diflurobenzoic acid2,4-Difluorobenzonicacid2,4 diflouro benzoic acid
2,4-Difluorobenzoicacid2,4-dfba2,4-Difluorobenzoic acid; NSC 103122,4-Difluoro-benzoic acidNSC103122,4-difluorbenzoic acid2,4-difluorobezoic acid2,4 difluorobenzoic acid
Database identifiers
- CAS
1583-58-0- PubChem CID
- 74102
- DTXSID
DTXSID00166397- EC Number
- 216-430-9
- Nikkaji
- J206.821D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
Physical DescriptionWhite, odorless crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 188 · 188-190 °C (lit.)
- Boiling point
- 239.5 · 239.5±20.0 °C(Predicted)
- Density
- 1.3486 · 1.3486 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.21 · 3.21±0.10(Predicted)
- color
- Pale Orange to Light Pink
- Water Solubility
- SOLUBLE
- BRN
- 973355 · 973355
- InChI
- InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
- InChIKey
- NJYBIFYEWYWYAN-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(F)C=C1F
- CAS DataBase Reference
- 1583 · 1583-58-0(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · 2,4-Difluorobenzoic acid(1583-58-0)
- EPA Substance Registry System
- 2 · Benzoic acid, 2,4-difluoro- (1583-58-0)
- 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-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2,4-difluoro-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2,4-difluoro-: ACTIVE
Applications
Uses2,4-Difluorobenzoic Acid (cas# 1583-58-0) is a compound useful in organic synthesis.
General DescriptionMolecular conformation, vibrational and electronic transition analysis of 2,4-difluorobenzoic acid has been investigated by experimental techniques (FT-IR, FT-Raman and UV) and quantum chemical calculations.
Upstream & downstream products
Downstream products
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Related reactions
72 records
Compound notes
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