CAS 4919-37-3 4-Hydroxy-3,5-dimethylbenzoic acid (HCID 138387)

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Basic information

CAS: 4919-37-3
Standard SMILES: Cc1cc(C(=O)O)cc(C)c1O
InChIKey: OMNHTTWQSSUZHO-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: 4-Hydroxy-3,5-dimethylbenzoic acid
IUPAC: 4-hydroxy-3,5-dimethylbenzoic acid
English name: 4-Hydroxy-3,5-dimethylbenzoic acid
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

4-Hydroxy-3,5-dimethylbenzoic acid4919-37-3DTXSID20197704OMNHTTWQSSUZHO-UHFFFAOYSA-NSC 68319RefChem:99177DTXCID40120195680-013-1InChI=1/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)OMNHTTWQSSUZHO-UHFFFAOYSA-N3,5-Dimethyl-4-hydroxybenzoic acidBenzoic acid, 4-hydroxy-3,5-dimethyl-

Show more names

RARECHEM AL BO 08682,6-DiMethyl-4-carboxyphenol4-Hydroxy-3,5-Dimethylbenzoic4-hydroxy-3,5-dimethylbenzoate4-Hydroxy-3,5-dimethylbenzoicaci4-Hydroxy-3,5-dimethylbenzoicAcid>Benzoic acid, 4-hydroxy-3,5-dimethyl-4-Hydroxy-3,5-dimethylbenzoic acid,98%

MFCD000165364-hydroxy-3,5-dimethyl-benzoic acid3.5-dimethyl-4-hydroxybenzoic acidCL8058DS-12602SY048466EN300-2581972,6-Dimethyl-4-carboxyphenol; 3,5-Dimethyl-4-hydroxybenzoic Acid; 4-Hydroxy-3,5-dimethylbenzoic Acid; NSC 68319

Database identifiers

CAS: 4919-37-3
PubChem CID: 138387
DTXSID: DTXSID20197704
EC Number: 680-013-1、928-921-1
Nikkaji: J410.615F

Properties

Computed structural properties

XLogP: 0.9
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: 167

Physicochemical properties

Melting point: 221 · 221-226 °C
Boiling point: 254.38 °C · 254.38°C (rough estimate)
Density: 1.1708 · 1.1708 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in methanol.
pka: 4.71 · 4.71±0.10(Predicted)
form: Crystalline Powder
color: Off-white to light pink or light beige
BRN: 2576289 · 2576289
CAS DataBase Reference: 4919 · 4919-37-3(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3,5-Dimethyl-4-hydroxybenzoic acid(4919-37-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

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]

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 4 reports by companies from 1 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. 3 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (100%)；STOT SE 3 (33.3%)

Safety data

rtecs: DG8997500
hs_code: 29182900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses4-hydroxy-3,5-dimethylbenzoic acid is widely used as a reagent for potent TTR amyloidogenesis inhibitors. It plays an important role as an intermediate in agrochemicals and dyestuffs. It is also used in the preparation of mexiletine derivatives.