2-(4'-Chlorobenzoyl)benzoic acid (HCID 66564)

Names & identifiers

Preferred name: 2-(4'-Chlorobenzoyl)benzoic acid
IUPAC: 2-(4-chlorobenzoyl)benzoic acid
English name: 2-(4-Chlorobenzoyl)benzoic acid
Molecular formula: C14H9ClO3
Molecular weight: 260.67

Names & synonyms

2-(4-Chlorobenzoyl)benzoic acid85-56-3Benzoic acid, 2-(4-chlorobenzoyl)-2-(4'-chlorobenzoyl)benzoic acido-(p-Chlorobenzoyl)benzoic acid2-(p-Chlorobenzoyl)benzoic acido-(4-Chlorobenzoyl)benzoic acidBenzoic acid, o-(p-chlorobenzoyl)-3U7W4YOY3RNSC 7825NSC-7825EINECS 201-615-9

Show more names

CBBA2-(4-ChloroTIMTEC-BB SBB003088p-Chlorobenzoylbenzoic acid4-Chlro-2-benzoylbenzoic acid2-(4-Chlorobenzoyl)benzoicaci2-Carboxy-4-chlorobenzophenone

AI3-15224DTXSID10589274-CHLOROBENZOPHENONE-2'-CARBOXYLIC ACID60839-51-2RefChem:455944DTXCID7048453Benzoic acid, o-(p-chlorobenzoyl)-(8CI)201-615-9

Database identifiers

CAS: 60839-51-2、85-56-3
PubChem CID: 66564
DTXSID: DTXSID1058927
ChEMBL: CHEMBL81936
UNII: 3U7W4YOY3R
EC Number: 201-615-9
Nikkaji: J39.686I

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 321

Physicochemical properties

Melting point: 149 · 149-150 °C (lit.)
Boiling point: 470.8 · 470.8±30.0 °C(Predicted)
Density: 1.357 · 1.357±0.06 g/cm3(Predicted)
vapor pressure: 0 Pa · 0Pa at 20℃
storage temp.: Sealed in dry,Room Temperature
solubility: 0.28 g/l · 0.28g/l
form: Solid
pka: 3.26 · 3.26±0.36(Predicted)
color: White to Off-White
PH: 3 · 3 (1g/l, H2O, 20℃)
Water Solubility: 136 mg/L · 136mg/L at 20℃
BRN: 649894 · 649894
Henry's Law Constant: 3.4 · 3.4×105 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
InChIKey: YWECCEXWKFHHQJ-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1C(=O)c2ccc(Cl)cc2
LogP: 1 at · 1 at 25℃
CAS DataBase Reference: 85 · 85-56-3(CAS DataBase Reference)
FDA UNII: 3 U7W4YOY3R · 3U7W4YOY3R
EPA Substance Registry System: 2 · Benzoic acid, 2-(4-chlorobenzoyl)- (85-56-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29183000 · 29183000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (60.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 114 reports by companies from 10 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

Regulatory InformationStatus: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22870

Hazard Classes and CategoriesAcute Tox. 4 (60.5%)；Skin Irrit. 2 (98.2%)；Eye Irrit. 2A (98.2%)；STOT SE 3 (97.4%)

Regulatory information

Regulatory InformationStatus: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22870

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29183000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H302
REACH Registrations: Inactive
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-(4-chlorobenzoyl)-: ACTIVE

Applications · 3 items

Uses2-(4’-Chlorobenzoyl)benzoic Acid (cas# 85-56-3) is a compound useful in organic synthesis.

Uses2-(4-Chlorobenzoyl)benzoic acid was used in the preparation of bisphthalazinone monomers, required for the synthesis of phthalazinone containing poly(arylene ether)s, poly(arylene thioether)s and poly(arylene sulfone)s.

General Description2-(4-Chlorobenzoyl)benzoic acid forms complexes with europium and terbium having photoluminescence properties.