CAS 34113-69-4 4-Chloro-3-hydroxybenzoic acid (HCID 141872)

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Basic information

CAS: 34113-69-4
Standard SMILES: O=C(O)c1ccc(Cl)c(O)c1
InChIKey: SCPUNJAMWFAYED-UHFFFAOYSA-N
Molecular formula: C7H5ClO3
Average molar mass: 172.56 g/mol
Monoisotopic mass: 171.9927217

Names & identifiers

Preferred name: 4-Chloro-3-hydroxybenzoic acid
IUPAC: 4-chloro-3-hydroxybenzoic acid
English name: 4-Chloro-3-hydroxybenzoic acid
Molecular formula: C7H5ClO3
Molecular weight: 172.57

Names & synonyms

4-Chloro-3-hydroxybenzoic acid34113-69-4DTXSID60187705RefChem:521304DTXCID80110196629-995-5Benzoic acid, 4-chloro-3-hydroxy-MFCD001538924-Chloro-3-hydroxy-benzoic acid4-Chloro-3-hydroxybenzoicacidSCHEMBL11215963-hydroxy-4-chloro-benzoic acid

Show more names

TIMTEC-BB SBB0085035-Carboxy-2-chlorophenol4-chloro-3-hydroxybenzoicaci4-Chloro-3-hydroxybenzoic Acid, 97+%4-CHLORO-3-HYDROXYBENZOIC ACID ---PURITY 98%---

4-chloro-3-hydroxy benzoic acid4-Chloro-3-hydroxybenzoic acid #CL8114SBB008503AKOS005145985AB04116CS-W005466FC70409

Database identifiers

CAS: 34113-69-4
PubChem CID: 141872
DTXSID: DTXSID60187705
EC Number: 629-995-5
Nikkaji: J3.308.619I

Properties

Computed structural properties

XLogP: 2
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

Physicochemical properties

Melting point: 219.5 · 219.5-220.5 °C
Boiling point: 345.4 · 345.4±27.0 °C(Predicted)
Density: 1.536 · 1.536±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO, Methanol
form: Solid
pka: 3.85 · 3.85±0.10(Predicted)
color: Light Beige
InChI: InChI=1S/C7H5ClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey: SCPUNJAMWFAYED-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C(O)=C1
CAS DataBase Reference: 34113 · 34113-69-4(CAS DataBase Reference)
NIST Chemistry Reference: 4 · Benzoic acid, 4-chloro-3-hydroxy-(34113-69-4)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (33.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Aquatic Acute 1 (33.3%)

Safety data

wgk: WGK 3
hs_code: 2918199890
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Storage Class: 11 - Combustible Solids
target organs: Respiratory system

Chemistry & industry

Applications

Uses4-Chloro-3-hydroxy-Benzoic Acid acts as a potential inhibitor of influenza endonuclease used in the treatment of influenza. Also used in the synthesis of highly selective Tie-2 kinase inhibitors used in the treatment of tumors.