Benzoic acid, 5-chloro-2-hydroxy-, methyl ester
Basic information
- CAS
4068-78-4- Standard SMILES
COC(=O)c1cc(Cl)ccc1O- InChIKey
KJWHRMZKJXOWFC-UHFFFAOYSA-N- Molecular formula
- C8H7ClO3
- Average molar mass
- 186.59 g/mol
- Monoisotopic mass
- 186.0083718
Overview
Methyl 5-chloro-2-hydroxybenzoate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.
Names & identifiers
- Preferred name
- Benzoic acid, 5-chloro-2-hydroxy-, methyl ester
- IUPAC
- methyl 5-chloro-2-hydroxybenzoate
- English name
- Methyl 5-chloro-2-hydroxybenzoate
- Molecular formula
- C8H7ClO3
- Molecular weight
- 186.59
Names & synonyms
Methyl 5-chloro-2-hydroxybenzoate4068-78-4Methyl 5-chlorosalicylateBenzoic acid, 5-chloro-2-hydroxy-, methyl esterM84L29Z8QRSalicylic acid, 5-chloro-, methyl esterEINECS 223-778-5NSC 85495NSC-85495DTXSID5063283RefChem:566119DTXCID3039797
Show more names
BUTTPARK 34\07-98RARECHEM AL BF 0041oro-2-hydroxybenzoateLABOTEST-BB LT000336115-CHLORO METHYLSALICYLATEMethylparaben Impurity 47METHYL 5-CHLOROSALICYLATE 97%Methyl 2-hydroxy-5-chlorobenzoate
Salicylic acid, 5-chloro-, methyl ester (8CI)223-778-5MFCD00016461Methyl 5-chloro-2-hydroxyebenzoatemethyl 5-chloro-2-hydroxy-benzoate5-Chloro-2-hydroxy-benzoicAcidMethylEster-13C,d35-Chloro-2-hydroxy-benzoic Acid Methyl Ester-13C,d35-CHLORO-2-HYDROXYBENZOIC ACID METHYL ESTER
Database identifiers
- CAS
4068-78-4
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 46 · 46-50 °C(lit.)
- Boiling point
- 266.91 °C · 266.91°C (rough estimate)
- Density
- 1.3245 · 1.3245 (rough estimate)
- refractive index
- 1.525 · 1.5250 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 9.31 · 9.31±0.18(Predicted)
- form
- solid
- color
- Pale yellow
- InChI
- 1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
- InChIKey
- KJWHRMZKJXOWFC-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(Cl)ccc1O
- CAS DataBase Reference
- 4068 · 4068-78-4(CAS DataBase Reference)
- FDA UNII
- 84 L29Z8QR · M84L29Z8QR
- EPA Substance Registry System
- 5 · Benzoic acid, 5-chloro-2-hydroxy-, methyl ester (4068-78-4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.
Warning
H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: Methyl 5-chlorosalicylate (EC: 223-778-5)
Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29182900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 5-chloro-2-hydroxy-, methyl ester: INACTIVE
Applications
UsesMethyl 5-chlorosalicylate was used in the synthesis of N-p-methoxyphenylbenzimino-p-chloro-o-carbomethoxyphenyl ether.
General DescriptionMethyl 5-chlorosalicylate on iodination yields 3-iodo-5-chlorosalicylate.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Methyl 5-chloro-2-hydroxybenzoate is a benzoate ester and a member of phenols. It is functionally related to a salicylic acid.
Related reactions
68 records
Compound notes
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