Benzoic acid, 5-chloro-2-hydroxy-, methyl ester (HCID 77684)

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-hydroxy-benzoate1794756-19-65-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
PubChem CID: 77684
DTXSID: DTXSID5063283
ChEBI: CHEBI:194865
UNII: M84L29Z8QR
EC Number: 223-778-5
Nikkaji: J217.875C

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 46.5 Å²
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)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29182900 · 29182900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

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 InformationStatus: Active Update: 31-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19631

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
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

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

Azasetron hydrochloride 5-Chloro-2-hydroxybenzyl alcohol Methyl 3-amino-5-chloro-2-hydroxybenzoate 8-Carboxy-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine, 3,4-Dihydro-4-methyl-3-oxo-2H-benzo[b][1,4]oxazine-8-carboxylic acid

Suppliers50 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

湖北成丰化工有限公司13125175253 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

上海炎泽化工有限公司15345144255 19975051755 · [email protected]

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

New reaction record

HRID 760As productuspto-grants-1998_03

HRID 5874As productuspto-grants-1993_09

HRID 5875As reactantuspto-grants-1993_09

HRID 76297As reactantuspto-grants-2014_09

HRID 76301As reactantuspto-grants-2014_09

HRID 78492As reactantuspto-grants-2014_09

HRID 94756As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 144591As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

Loading…

Basic information