ChemicalBook CAS DataBase List 74-11-3

74-11-3

Name	4-Chlorobenzoic acid
CAS	74-11-3
EINECS(EC#)	200-805-9
Molecular Formula	C7H5ClO2
MDL Number	MFCD00002531
Molecular Weight	156.57
MOL File	74-11-3.mol

Chemical Properties

Appearance	white to light yellow crystal powder
Melting point	238-241 °C(lit.)
Boiling point	274-276 °C
bulk density	350kg/m3
density	1.540
refractive index	1.5812 (estimate)
Fp	238 °C
storage temp.	room temp
solubility	methanol: soluble1%, clear, colorless to faintly yellow
form	Crystalline Powder
pka	3.98(at 25℃)
color	White to yellow
PH	4.3 (0.08g/l, H2O, 20℃)
Stability:	Stable. Combustible. Incompatible with bases, strong oxidizing agents.
Water Solubility	soluble in hot water
λmax	284nm(EtOH)(lit.)
Merck	14,2125
BRN	907196
Henry's Law Constant	2.5×10¹ mol/(m³Pa) at 25℃, Abraham and Jr. (2019)
InChI	1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey	XRHGYUZYPHTUJZ-UHFFFAOYSA-N
SMILES	OC(=O)c1ccc(Cl)cc1
LogP	2.650
CAS DataBase Reference	74-11-3(CAS DataBase Reference)
NIST Chemistry Reference	Benzoic acid, 4-chloro-(74-11-3)
EPA Substance Registry System	74-11-3(EPA Substance)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302
Precautionary statements	P264-P270-P301+P312-P501
Hazard Codes	Xn
Risk Statements	R22:Harmful if swallowed. R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . S37/39:Wear suitable gloves and eye/face protection . less more
WGK Germany	2
RTECS	DG4976010
Autoignition Temperature	545 °C
TSCA	Yes
REACH Registrations	Active
HS Code	29163900
Storage Class	11 - Combustible Solids
Hazard Classifications	Acute Tox. 4 Oral
Hazardous Substances Data	74-11-3(Hazardous Substances Data)
Toxicity	LD50 orally in Rabbit: 1170 mg/kg less more

Raw materials And Preparation Products

Hazard Information

General Description

Triclinic crystals or light fluffy white powder.

Reactivity Profile

P-CHLOROBENZOIC ACID(74-11-3) is incompatible with strong oxidizing agents and strong bases.

Air & Water Reactions

Insoluble in water.

Fire Hazard

Flash point data for this compound are not available; however, P-CHLOROBENZOIC ACID is probably combustible.

Chemical Properties

white to light yellow crystal powder

Uses

A benzoic acid analogue that showed antifungal activity against strains of Aspergillus flavus, Aspergillus fumigatus and Aspergillus terreus, causative agents of human aspergillosis, in in vitro bioas says. It is used as a preservative.

Definition

ChEBI: A monochlorobenzoic acid carrying a chloro substituent at position 4.

Preparation

4-Chlorobenzoic acid is obtained by oxidation of p-chlorotoluene: add potassium permanganate solution to the mixture of p-chlorotoluene and water in stages. The reaction is refluxed under stirring for 5-6h, then acidified with hydrochloric acid to pH 2, filtered to obtain the crude product, and recrystallized with ethanol to obtain the finished product.

Synthesis Reference(s)

Organic Syntheses, Coll. Vol. 2, p. 135, 1943
Synthetic Communications, 25, p. 3695, 1995 DOI: 10.1080/00397919508015507
Tetrahedron Letters, 22, p. 1013, 1981 DOI: 10.1016/S0040-4039(01)82853-7

Purification Methods

Purify it as for m-chlorobenzoic acid. It has also been crystallised from hot water, and from EtOH. [Beilstein 9 IV 973.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

Well-known Reagent Company Product Information

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