CAS 5106-98-9 4-Chlorosalicylic acid (HCID 78782)

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Basic information

CAS: 5106-98-9
Standard SMILES: O=C(O)c1ccc(Cl)cc1O
InChIKey: LWXFCZXRFBUOOR-UHFFFAOYSA-N
Molecular formula: C7H5ClO3
Average molar mass: 172.56 g/mol
Monoisotopic mass: 171.9927217

Names & identifiers

Preferred name: 4-Chlorosalicylic acid
IUPAC: 4-chloro-2-hydroxybenzoic acid
English name: 4-Chlorosalicylic acid
Molecular formula: C7H5ClO3
Molecular weight: 172.57

Names & synonyms

4-Chlorosalicylic acid5106-98-94-Chloro-2-hydroxybenzoic acidBenzoic acid, 4-chloro-2-hydroxy-2-Hydroxy-4-chlorobenzoic acidSalicylic acid, 4-chloro-NSC-158167I5GI51211DTXSID00199064RefChem:98622DTXCID30121555225-829-7

Show more names

4-Chlorosalicylic ac4-CSANSC 158164-ChlorosalicylicCarnitine Tararate4-CHLOROSALICYLIC ACI4-ChlorosalicylicAcid97%

4-chloro salicylic acidMFCD000024494-chloro-2-hydroxy-benzoic acidUNII-7I5GI512114-chloro-2-hydroxy benzoic acidP-CHLOROSALICYLIC ACID4-Chlorosalicylic acid, 93%CHEMBL2228307

Database identifiers

CAS: 5106-98-9
PubChem CID: 78782
DTXSID: DTXSID00199064
ChEMBL: CHEMBL2228307
UNII: 7I5GI51211
EC Number: 225-829-7
Nikkaji: J71.709F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Experimental & physicochemical properties

Chemical ClassesIndustrial compound

Physicochemical properties

Melting point: 210 · 210-212 °C (lit.)
Boiling point: 244.67 °C · 244.67°C (rough estimate)
Density: 1.3766 · 1.3766 (rough estimate)
refractive index: 1.458 · 1.4580 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Powder
pka: 2.71 · 2.71±0.10(Predicted)
color: Off-white to light beige
Water Solubility: slightly soluble
BRN: 2209125 · 2209125
Stability: Hygroscopic
InChI: 1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information4-Chlorosalicylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29182900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications

Uses4-Chlorosalicylic Acid is a metabolite of the herbicide Benthiocarb. 4-Chlorosalicylic Acid shows antifungal activity.

Uses4-Chlorosalicylic acid was used in sensitive spectrofluorometric determination of terbium in mixed rare earths. It was used in preparation of poly(4-chlorosalicylic acid-formaldehyde) via condensation with formaldehyde.