3,5-Difluorobenzoic acid

HCID 101265CAS 455-40-3
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1cc(F)cc(F)c1
InChIKey
GONAVIHGXFBTOZ-UHFFFAOYSA-N
Molecular formula
C7H4F2O2
Average molar mass
158.1 g/mol
Monoisotopic mass
158.01793581

Names & identifiers

Preferred name
3,5-Difluorobenzoic acid
IUPAC
3,5-difluorobenzoic acid
English name
3,5-Difluorobenzoic acid
Molecular formula
C7H4F2O2
Molecular weight
158.1

Names & synonyms

3,5-Difluorobenzoic acid455-40-3Benzoic acid, 3,5-difluoro-DTXSID80196536NSC 403726RefChem:91513DTXCID20119027610-261-8GONAVIHGXFBTOZ-UHFFFAOYSA-NInChI=1/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11MFCD000103233,5 difluorobenzoic acid
Show more names
3,5-DifluorobenzoicRARECHEM AL BO 0255TIMTEC-BB SBB0066633,5-DifluorobenzoicAcid>3,5-Difluorobenzoicacid98%3,5-Difluorobenzoicacid,97%3,5-Difluorobenzoic acid 98%3, 5 - two fluorine benzoic acid
3,5 difluoro benzoic acidSCHEMBL1577143,5-Difluorobenzoic acid, 97%AB01033PS-8818D2596NSC 403726; 3,?5-?Difluoro-benzoic AcidNSC403726

Database identifiers

CAS
455-40-3
PubChem CID
101265
DTXSID
DTXSID80196536
EC Number
610-261-8
Nikkaji
J921.390B

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

Physicochemical properties

Melting point
121 · 121-123 °C (lit.)
Boiling point
243.2 · 243.2±20.0 °C(Predicted)
Density
1.3486 · 1.3486 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform (Soluble), Methanol (Slightly)
pka
3.52 · 3.52±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.
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, 3,5-difluoro-: ACTIVE
Applications · 2 items

Uses3,5-Difluorobenzoic Acid can be used as reactant/reagent in Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates to give phthalides with water as the solvent

General Description3,5-Difluorobenzoic acid forms dimers that were stabilized by hydrogen bonds between carboxyl groups. The on-line determination of 3,5-difluorobenzoic acid in water was studied using membrane inlet mass spectrometry with in-membrane preconcentration.

Upstream & downstream products

Suppliers50 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

34 records
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Linked notes

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