Benzophenone-4,4'-dicarboxylic Acid

HCID 590830

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Basic information

CAS: 964-68-1
Standard SMILES: O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: LFEWXDOYPCWFHR-UHFFFAOYSA-N
Molecular formula: C15H10O5
Average molar mass: 270.24 g/mol
Monoisotopic mass: 270.05282342

Names & identifiers

Preferred name: Benzophenone-4,4'-dicarboxylic Acid
IUPAC: 4-(4-carboxybenzoyl)benzoic acid
English name: BENZOPHENONE-4,4'-DICARBOXYLIC ACID
Molecular formula: C15H10O5
Molecular weight: 270.24

Names & synonyms

Benzophenone-4,4'-dicarboxylic acidRefChem:566259678-034-64,4'-Carbonyldibenzoic Acid964-68-14-(4-carboxybenzoyl)benzoic acidMFCD00016538Oprea1_430654SCHEMBL69729Benzoic acid, 4,4'-carbonylbis-Benzophenone-4,4'-dicarboxylicacidFS-4859

Show more names

DK75094,4'-Carbonylbisbenzoic acid4,4'-Carbonylbis(benzoic acid)4,4'-benzophenonedicarboxylic acid4,4'-carbonyldibenzenemacetic acidBenzophenone-4,4'-dicarboxylicAcid>

B17414,4 inverted exclamation mark -Carbonyldibenzoic Acid4,4-Carbonyldibenzoic AcidYSWG0184,4'-DicarboxybenzBenzophenone-4/BP-4FT-06541564,4'-Dicarboxybenzophenone

Database identifiers

CAS: 964-68-1
PubChem CID: 590830
DTXSID: DTXSID00343601
EC Number: 678-034-6
Nikkaji: J80.047C

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 91.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 351

Physicochemical properties

Melting point: 365 °C · 365°C
Boiling point: 373.35 °C · 373.35°C (rough estimate)
Density: 1.328 · 1.3280 (rough estimate)
refractive index: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.37 · 3.37±0.10(Predicted)
color: White to Light yellow to Green
InChI: InChI=1S/C15H10O5/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20/h1-8H,(H,17,18)(H,19,20)
InChIKey: LFEWXDOYPCWFHR-UHFFFAOYSA-N
SMILES: C(C1=CC=C(C=C1)C(O)=O)(C1=CC=C(C=C1)C(O)=O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HS Code: 29173990 · 29173990

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 3 reports by companies from 2 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
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Suppliers67 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]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

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