CAS 3336-41-2 3,5-Dichloro-4-hydroxybenzoic acid (HCID 18749)

Overview

3,5-dichloro-4-hydroxybenzoic acid is a derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring. It is a dichlorobenzene and a monohydroxybenzoic acid. It is functionally related to a benzoic acid and a 4-hydroxybenzoic acid. It is a conjugate acid of a 3,5-dichloro-4-hydroxybenzoate.

Names & identifiers

Preferred name: 3,5-Dichloro-4-hydroxybenzoic acid
IUPAC: 3,5-dichloro-4-hydroxybenzoic acid
English name: 3,5-Dichloro-4-hydroxybenzoic acid
Molecular formula: C7H4Cl2O3
Molecular weight: 207.01

Names & synonyms

3,5-Dichloro-4-hydroxybenzoic acid3336-41-2DiClHBzCHEBI:536853,5-dichloro-p-salicylic acidDTXSID60186975RefChem:486730DTXCID00109466222-071-9InChI=1/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,123,5-Dichloro-4-hydroxy-benzoic acidBENZOIC ACID, 3,5-DICHLORO-4-HYDROXY-

Show more names

,5-Dichloro-4-hydroxybenzoic acid2-(benzo[d]thiazol-3(2H)-yl)-1-(3,5-dichloro-4-methoxyphenyl)ethanoneAKOS BBS-00006921RARECHEM AL BE 0933Dotinurad Impurity 34Dotinurad Impurity 24LABOTEST-BB LT00454970Tetrahydrozoline Impurity 43,5-dichloro-4-hydroxybenzoate3,5-dichloro-4-hydroxy-benzoicaci

MFCD00002550AI3-33354CHEMBL5630928NSC-211853,5-Dichloro-4-hydroxybenzoicacidEINECS 222-071-9NSC 21185BRN 2616297

Database identifiers

CAS: 3336-41-2
PubChem CID: 18749
DTXSID: DTXSID60186975
ChEMBL: CHEMBL5630928
ChEBI: CHEBI:53685
UNII: Y8BF62TK9Q
EC Number: 222-071-9
Nikkaji: J73.944H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 173

Experimental & physicochemical properties

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 264 · 264-266 °C (lit.)
Boiling point: 297.29 °C · 297.29°C (rough estimate)
Density: 1.5281 · 1.5281 (rough estimate)
refractive index: 1.4845 · 1.4845 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 3.83 · 3.83±0.10(Predicted)
color: White to Off-White
BRN: 2616297 · 2616297
InChI: InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChIKey: AULKDLUOQCUNOK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=C(O)C(Cl)=C1
CAS DataBase Reference: 3336 · 3336-41-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 BF62TK9Q · Y8BF62TK9Q
NIST Chemistry Reference: 3 · 3,5-Dichloro-4-hydroxybenzoic acid(3336-41-2)
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 · 26-37/39
WGK Germany: 3 · 3
RTECS: 7502000 · DG7502000
HS Code: 29182900 · 29182900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationCommission Regulation No 844/2012

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DG7502000
hs_code: 29182900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Applications

Uses3,5-Dichloro-4-hydroxybenzoic Acid can be used as cyclin dependent kinase inhibitors to treat cell proliferative disorders, such as, cancer.

Upstream & downstream products

Upstream raw materials

Downstream products

3',5'-DICHLORO-4'-HYDROXYACETOPHENONE 3,5-DICHLORO-4-METHOXYBENZOIC ACID 2,6-DICHLORO-1,4-BENZOQUINONE METHYL 3,5-DICHLORO-4-METHOXYBENZOATE

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

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

Additional notes · 1 item

DefinitionChEBI: 3,5-dichloro-4-hydroxybenzoic acid is a derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring. It is a monohydroxybenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid and a 4-hydroxybenzoic acid. It is a conjugate acid of a 3,5-dichloro-4-hydroxybenzoate.