2,5-Difluorobenzoic acid

HCID 76339
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Basic information

CAS
2991-28-8
Standard SMILES
O=C(O)c1cc(F)ccc1F
InChIKey
LBQMIAVIGLLBGW-UHFFFAOYSA-N
Molecular formula
C7H4F2O2
Average molar mass
158.1 g/mol
Monoisotopic mass
158.01793581

Names & identifiers

Preferred name
2,5-Difluorobenzoic acid
IUPAC
2,5-difluorobenzoic acid
English name
2,5-Difluorobenzoic acid
Molecular formula
C7H4F2O2
Molecular weight
158.1

Names & synonyms

2,5-Difluorobenzoic acid2991-28-8Benzoic acid, 2,5-difluoro-EINECS 221-060-6NSC 190310LBQMIAVIGLLBGW-UHFFFAOYSA-DTXSID30184024RefChem:82845DTXCID40106515221-060-6InChI=1/C7H4F2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)LBQMIAVIGLLBGW-UHFFFAOYSA-N
Show more names
2,5-DifluorobenzoicRARECHEM AL BO 00195-Difluorobenzoic acid2,5-Difluorobenzic acid2,5-Difuorobenzoic acid2,5-Difluorobenzoicacid98%2,5-Difluoro Benzoic Acids2,5-Difluorobenzoic acid 98%
2,5-difluoro-benzoic acidMFCD00002410NSC-190310NSC 190310;NSC190310GF8ZKM9RKSSCHEMBL115334SCHEMBL23931623

Database identifiers

CAS
2991-28-8
PubChem CID
76339
DTXSID
DTXSID30184024
UNII
GF8ZKM9RKS
EC Number
221-060-6
Nikkaji
J205.283K

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
Physical DescriptionWhite, odorless crystalline powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
132 · 132-134 °C (lit.)
Boiling point
244.7 · 244.7±20.0 °C(Predicted)
Density
1.3486 · 1.3486 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
25 mg/mL, · acetone: soluble25mg/mL, clear, faintly yellow
pka
2.93 · 2.93±0.10(Predicted)

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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPMN - 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

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2,5-difluoro-: ACTIVE

Applications

Uses2,5-Difluorobenzoic acid is used in the preparation of hydrazone derivatives, which acts as a potential antibacterial agent.

General Description2,5-Difluorobenzoic acid has been quantitated in ground water samples by liquid chromatography-tandem mass spectrometry.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Related reactions

35 records
New reaction record

Compound notes

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