3,4-Difluorobenzoic acid

HCID 99166CAS 455-86-7
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1ccc(F)c(F)c1
InChIKey
FPENCTDAQQQKNY-UHFFFAOYSA-N
Molecular formula
C7H4F2O2
Average molar mass
158.1 g/mol
Monoisotopic mass
158.01793581

Names & identifiers

Preferred name
3,4-Difluorobenzoic acid
IUPAC
3,4-difluorobenzoic acid
English name
3,4-Difluorobenzoic acid
Molecular formula
C7H4F2O2
Molecular weight
158.1

Names & synonyms

3,4-Difluorobenzoic acid455-86-7Benzoic acid, 3,4-difluoro-EINECS 207-249-6NSC 190686DTXSID60196539RefChem:91065DTXCID50119030207-249-6FPENCTDAQQQKNY-UHFFFAOYSA-NInChI=1/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,113,4-Difluorobenzoicacid
Show more names
TIMTEC-BB SBB006721RARECHEM AL BO 02693,4-Difluorobenzoic3,4-Difluorbenzoesure3,4-Difluorbenzoicacid3,4-Difuorobenzoic acid3, 4-2 fluoro benzoic acid
3,4-difluoro-benzoic acidMFCD00011672NSC-190686EN300-18968F0001-1233Baloxavir Marboxil Impurity 38NSC190686AM20040508

Database identifiers

CAS
455-86-7
PubChem CID
99166
DTXSID
DTXSID60196539
UNII
J5J3RFV8N6
EC Number
207-249-6
Nikkaji
J150.069D

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 crystalline powder; Odorless; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
120 · 120-122 °C(lit.)
Boiling point
257 · 257.0±20.0 °C(Predicted)
Density
1.3486 · 1.3486 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform (Slightly), Methanol (Slightly)
pka
3.8 · 3.80±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (83.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

3,4-Difluorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (83.7%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29163900
risk_code
22-36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3,4-difluoro-: ACTIVE

Applications

Uses3,4-Difluoro-benzoic Acid is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists.

General DescriptionUltra-trace determination of 3,4-difluorobenzoic acid in aqueous reservoir fluids has been reported using solid-phase extraction in combination with GC-MS.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [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]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

98 records
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Linked notes

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