CAS 787-70-2 (1,1'-Biphenyl)-4,4'-dicarboxylic acid (HCID 13084)

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Basic information

CAS: 787-70-2
Standard SMILES: O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: NEQFBGHQPUXOFH-UHFFFAOYSA-N
Molecular formula: C14H10O4
Average molar mass: 242.23 g/mol
Monoisotopic mass: 242.0579088

Names & identifiers

Preferred name: (1,1'-Biphenyl)-4,4'-dicarboxylic acid
IUPAC: 4-(4-carboxyphenyl)benzoic acid
English name: Biphenyl-4,4'-dicarboxylic acid
Molecular formula: C14H10O4
Molecular weight: 242.23

Names & synonyms

787-70-2[1,1'-Biphenyl]-4,4'-dicarboxylic acid4,4'-BIPHENYLDICARBOXYLIC ACID4,4'-Bibenzoic acid4,4'-Dicarboxybiphenylp,p'-Diphenic acid(1,1'-Biphenyl)-4,4'-dicarboxylic acidNSC-600165D8ABY24N2DTXSID70611404,4'-DIPHENYL DICARBOXYLIC ACIDRefChem:391085

Show more names

DK7488usafdo-69Biphenyl-4,4BIBENZOIC ACID-4,4’-dicarboxyL4,4'-Diphenit acid

DTXCID1048128212-328-3Biphenyl-4,4'-dicarboxylic acid4-(4-carboxyphenyl)benzoic acid84787-70-24,4'-Diphenic acidUSAF DO-694,4'-Dibenzoic Acid

Database identifiers

CAS: 787-70-2
PubChem CID: 13084
DTXSID: DTXSID7061140
ChEMBL: CHEMBL3593502
UNII: 5D8ABY24N2
EC Number: 212-328-3
Nikkaji: J21.942H

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 278

Experimental & physicochemical properties

Physical DescriptionCoarse white powder; [3M MSDS]

Physicochemical properties

Melting point: 300 °C · >300 °C(lit.)
Boiling point: 482.5 · 482.5±38.0 °C(Predicted)
Density: 1.347 · 1.347±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.77 · 3.77±0.10(Predicted)
form: Powder
color: White to light beige
BRN: 523308 · 523308
InChI: InChI=1S/C14H10O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey: NEQFBGHQPUXOFH-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(C(O)=O)C=C2)=CC=C(C(O)=O)C=C1
CAS DataBase Reference: 787 · 787-70-2(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazards SummaryIntraperitoneal LD50 (mouse) = 500 mg/kg; [RTECS] A severe skin and eye irritant; [3M MSDS] See Biphenyl.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Safety data

wgk: 3
tsca: TSCA listed
rtecs: DV2975000
hs_code: 29173990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-37/39-36

Chemistry & industry

Uses & manufacturing

UsesUsed as an intermediate; [3M MSDS]

Use ClassificationCosmetics -> Skin conditioning; Soothing; Cleansing

General Manufacturing Information[1,1'-Biphenyl]-4,4'-dicarboxylic acid: ACTIVE

Applications · 2 items

DescriptionBiphenyl-4,4′-dicarboxylic acid (BPDC) belongs to the class of monomers known as aromatic dicarboxylic acids. It is used to prepare BPDC-based polymers, which exhibit excellent thermal stability, making them suitable for applications where high-temperature resistance is required. These polymers also demonstrate high electrical insulation properties due to their low dielectric constant and high breakdown strength. They find applications in the electrical and electronics industry for insulation, encapsulation, and fabrication of high-performance electronic devices.

UsesDendrimer building block.