4-Fluorobenzene-1,2-dicarboxylic acid

HCID 15312

Notes Reactions

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Basic information

CAS: 1583-67-1
Standard SMILES: O=C(O)c1ccc(F)cc1C(=O)O
InChIKey: OMCXTFVBNCFZMY-UHFFFAOYSA-N
Molecular formula: C8H5FO4
Average molar mass: 184.12 g/mol
Monoisotopic mass: 184.0171868

Names & identifiers

Preferred name: 4-Fluorobenzene-1,2-dicarboxylic acid
IUPAC: 4-fluorophthalic acid
English name: 4-Fluorophthalic acid
Molecular formula: C8H5FO4
Molecular weight: 184.12

Names & synonyms

4-Fluorobenzene-1,2-dicarboxylic acidDTXSID80953883RefChem:523377DTXCID301381923642-710-94-FLUOROPHTHALIC ACID320-97-8C8H5FO4MFCD062082131,2-Benzenedicarboxylic acid, 4-fluoro-4-fluorobenzene-1,2-dioic acidPhthalic acid, 4-fluoro-

Show more names

RARECHEM AL BO 08294-fluorophthalicaci

5-FLUOROPHTALIC ACID4-Fluoro-1,2-benzenedicarboxylic acidNSC-20683TD10091,2-Benzenedicarboxylic acid, 4-fluoPS-68511,?2-?Benzenedicarboxylic acid, 4-?fluoro-Z335437572

Database identifiers

CAS: 1583-67-1、320-97-8
PubChem CID: 15312
DTXSID: DTXSID80953883
UNII: XK39UM4T28
EC Number: 642-710-9

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 228

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 154 · 154-158℃
Boiling point: 377.2 · 377.2±27.0 °C(Predicted)
Density: 1.551 · 1.551±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 2.91 · 2.91±0.10(Predicted)
form: Solid
color: White to Off-White
Water Solubility: Insoluble in water.
Stability: Hygroscopic
InChI: InChI=1S/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: OMCXTFVBNCFZMY-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=C(F)C=C1C(O)=O
CAS DataBase Reference: 320 · 320-97-8(CAS DataBase Reference)
FDA UNII: 39 UM4T28 · XK39UM4T28
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P305+P351+P338 · P280g-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37
Hazard Note: Irritant
HS Code: 29173990 · 29173990

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 · 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29173990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37
Hazard statements: H315-H319-H335
Precautionary statements: P280g-P305+P351+P338

Chemistry & industry

Applications

Uses4-Fluorophthalic acid is used as a pharmaceutical intermediate.

Upstream & downstream products

Upstream raw materials

Downstream products

Sulindac

Suppliers100 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

Related reactions

1 records

New reaction record

HRID 256142As reactantuspto-grants-1987_10

Compound notes

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