Basic information
- Standard SMILES
O=C(O)c1cc(Cl)ccc1O- InChIKey
NKBASRXWGAGQDP-UHFFFAOYSA-N- Molecular formula
- C7H5ClO3
- Average molar mass
- 172.56 g/mol
- Monoisotopic mass
- 171.9927217
Overview
5-chlorosalicylic acid is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. It is a chlorobenzoic acid, a monohydroxybenzoic acid and a member of monochlorobenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 5-chlorosalicylate.
Names & identifiers
- Preferred name
- 5-Chlorosalicylic Acid
- IUPAC
- 5-chloro-2-hydroxybenzoic acid
- English name
- 5-Chloro-2-hydroxybenzoic acid
- Molecular formula
- C7H5ClO3
- Molecular weight
- 172.57
Names & synonyms
5-CHLOROSALICYLIC ACID5-Chloro-2-hydroxybenzoic acid321-14-2Benzoic acid, 5-chloro-2-hydroxy-2-Hydroxy-5-chlorobenzoic acid5 CSASalicylic acid, 5-chloro-J2YFG68VCZCHEBI:420128NSC-30111DTXSID7059806RefChem:102404
Show more names
JACS-321-14-2RARECHEM AL BO 08475-Chlorosalicylic ac5-chloro-salicylicaci5-ChlorosaliclylicAcid5-chlorosalicylic aicd5-CHLOROSALICYCLIC ACID
DTXCID1038452206-283-95-Chloro-2-hydroxy-benzoic acidMFCD000024575-chloro salicylic acidCHEMBL13755-Chloro-2-hydroxybenzoicacidCCRIS 4485
Database identifiers
- CAS
321-14-2- PubChem CID
- 9447
- DTXSID
DTXSID7059806- ChEMBL
CHEMBL1375- ChEBI
CHEBI:420128- UNII
- J2YFG68VCZ
- EC Number
- 206-283-9
- Nikkaji
- J26.969G
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
LogP2.9
Physicochemical properties
- Melting point
- 171 · 171-172 °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.
- Inert atmosphere,Room Temperature
- solubility
- 1 g/l · 1g/l
- pka
- 1 · pK1:2.63 (25°C)
- form
- powder to crystal
- color
- White to Almost white
- PH
- 2.5 · 2.5 (H2O, 20℃)(aqueous suspension)
- Water Solubility
- 1 g/L · 1 g/L (20 ºC)
- BRN
- 2046665 · 2046665
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- 1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
- InChIKey
- NKBASRXWGAGQDP-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(Cl)ccc1O
- LogP
- 3.09 · 3.090
- CAS DataBase Reference
- 321 · 321-14-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 YFG68VCZ · J2YFG68VCZ
- NIST Chemistry Reference
- 5 · 5-Chlorosalicylic acid(321-14-2)
- EPA Substance Registry System
- 5 · Benzoic acid, 5-chloro-2-hydroxy- (321-14-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P405-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/38-36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 2080000 · VO2080000
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29182990 · 29182990
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 Oral · Acute Tox. 3 Oral
- Toxicity
- 50 oral · LD50 oral in rat: 250mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (98.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 58 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 22-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17865
5-Chloro-2-hydroxybenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (98.3%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VO2080000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29182990
- Toxicity
- LD50 oral in rat: 250mg/kg
- risk_code
- 22-36/38-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P270-P301+P310-P405-P501
Chemistry & industry
Uses & manufacturing
UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzoic acid, 5-chloro-2-hydroxy-: ACTIVE
Applications
UsesMoth-proofing, insecticide, intermediate for pharmaceuticals, dyes, pesticides.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: A monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 5 is replaced by chlorine.
Related reactions
224 records
Linked notes
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