4-(3,4-Difluorophenyl)-4-oxobutanoic acid

HCID 2758337CAS 84313-94-0
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)CCC(=O)c1ccc(F)c(F)c1
InChIKey
GYDFFFKCUNUZEL-UHFFFAOYSA-N
Molecular formula
C10H8F2O3
Average molar mass
214.16 g/mol
Monoisotopic mass
214.04415056

Names & identifiers

Preferred name
4-(3,4-Difluorophenyl)-4-oxobutanoic acid
IUPAC
4-(3,4-difluorophenyl)-4-oxobutanoic acid
English name
4-(3,4-DIFLUOROPHENYL)-4-OXOBUTYRIC ACID
Molecular formula
C10H8F2O3
Molecular weight
214.17

Names & synonyms

84313-94-04-(3,4-difluorophenyl)-4-oxobutanoic acidDTXSID70374280RefChem:512846DTXCID50325311894-707-94-(3,4-Difluorophenyl)-4-oxobutyric acidMFCD01320069fluorobenzoylpropionic acid4-(3,4-difluorophenyl)-4-oxo-butanoic AcidSCHEMBL727030GYDFFFKCUNUZEL-UHFFFAOYSA-N
Show more names
UKRORGSYN-BB BBV-0529353,4-Difluoro-γ-oxobenzenebutanoic acid3,4-Difluoro-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 3,4-difluoro-γ-oxo-4-(3,4-difluorophenyl)-4-oxopropionic acid
AKOS0001618224-(3,4-difluorophenyl)-4-oxobutanoicacidEN300-101431G41868F022970Z285137176

Database identifiers

CAS
84313-94-0
PubChem CID
2758337
DTXSID
DTXSID70374280
EC Number
894-707-9

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
54.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
15

Physicochemical properties

Boiling point
383.2 · 383.2±32.0 °C(Predicted)
Density
1.363 · 1.363±0.06 g/cm3(Predicted)
pka
4.28 · 4.28±0.17(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
26-36/37/39
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Pharmacology

Tissue LocationsKidney
Cellular LocationsCytoplasm

Upstream & downstream products

Suppliers7 total

苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]

Related reactions

4 records
New reaction record

Linked notes

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4-(3,4-Difluorophenyl)-4-oxobutanoic acid (HCID 2758337)｜Huagongshe