CAS 83-05-6 Bis(4-chlorophenyl)acetic acid (HCID 6730)

Overview

Bis(4-chlorophenyl)acetic acid is a organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an acetic acid.

Names & identifiers

Preferred name: Bis(4-chlorophenyl)acetic acid
IUPAC: 2,2-bis(4-chlorophenyl)acetic acid
English name: 4,4'-DDA
Molecular formula: C14H10Cl2O2
Molecular weight: 281.13

Names & synonyms

Bis(4-chlorophenyl)acetic acid2,2-Bis(4-chlorophenyl)acetic acid83-05-6BIS(P-CHLOROPHENYL)ACETIC ACIDDichlorodiphenylacetic acid2,2-Bis(p-chlorophenyl)acetic acidp,p'-Dichlorodiphenylacetic acidDi(p-chlorophenyl)acetic acidBis(p-chlorphenyl)essigsaeureAcetic acid, bis(p-chlorophenyl)-N0U8S29G6E4-Chloro-alpha-(4-chlorophenyl)benzeneacetic acid

Show more names

4,4'-DDAbis(p-WLN: QYVR DG&R DGTIMTEC-BB SBB003019P,P'-DDA, 100MG, NEATdda(degradationproduct)DDA, Degradation Productdichlorodiphenylaceticacidp,p'-DDA@100 μg/mL in MeOH

CHEBI:28139Benzeneacetic acid, 4-chloro-alpha-(4-chlorophenyl)-NSC-4279RefChem:120141201-451-8p,p'-DDANSC 4279DTXSID3040699

Database identifiers

CAS: 83-05-6
PubChem CID: 6730
DTXSID: DTXSID3040699
ChEMBL: CHEMBL1879491
ChEBI: CHEBI:28139
UNII: N0U8S29G6E
EC Number: 201-451-8
Nikkaji: J3.870I

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 258

Experimental & physicochemical properties

SpringerMaterials PropertiesFusion temperature

LogP4.64

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 167 · 167-169 °C (lit.)
Boiling point: 392.54 °C · 392.54°C (rough estimate)
Density: 1.2624 · 1.2624 (rough estimate)
refractive index: 1.473 · 1.4730 (estimate)
storage temp.: 0 · 0-6°C
pka: 4.51 · 4.51±0.10(Predicted)
BRN: 1913593 · 1913593
InChI: 1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
InChIKey: YIOCIFXUGBYCJR-UHFFFAOYSA-N
SMILES: OC(=O)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
EWG's Food Scores: 1 · 1
FDA UNII: 0 U8S29G6E · N0U8S29G6E
EPA Substance Registry System: p,p'-Dichlorodiphenylacetic acid (83-05-6)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H351
Precautionary statements: 201 · P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-40
Safety Statements: 7 · 7-22-36-45
WGK Germany: 3 · 3
RTECS: 5475000 · AF5475000
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
Toxicity: 3700 mmol/L · sln-dmg-orl 3700 mmol/L MUREAV 16,157,72

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: AF5475000
Toxicity: sln-dmg-orl 3700 mmol/L MUREAV 16,157,72
risk_code: 20/21/22-40
Signal word: Warning
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 7-22-36-45
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H351
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
Precautionary statements: P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 3 items

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.

Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.

Substances that stimulate mitosis and lymphocyte transformation. They include not only substances associated with LECTINS, but also substances from streptococci (associated with streptolysin S) and from strains of alpha-toxin-producing staphylococci. (Stedman, 25th ed)