CAS 528-90-5|2,4,5-Trimethylbenzoic Acid

Introduction：Basic information about CAS 528-90-5|2,4,5-Trimethylbenzoic Acid, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Chemical & Physical Properties
3. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
4. Safety Information
5. Articles3
6. Synonyms

Common Name	2,4,5-Trimethylbenzoic Acid
CAS Number	528-90-5	Molecular Weight	164.201
Density	1.1±0.1 g/cm3	Boiling Point	303.7±11.0 °C at 760 mmHg
Molecular Formula	C₁₀H₁₂O₂	Melting Point	150-153 °C(lit.)
MSDS	ChineseUSA	Flash Point	140.8±13.9 °C

Names

Name	2,4,5-Trimethylbenzoic acid
Synonym	More Synonyms

Chemical & Physical Properties

Density	1.1±0.1 g/cm3
Boiling Point	303.7±11.0 °C at 760 mmHg
Melting Point	150-153 °C(lit.)
Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.201
Flash Point	140.8±13.9 °C
Exact Mass	164.083725
PSA	37.30000
LogP	3.28
Vapour Pressure	0.0±0.7 mmHg at 25°C
Index of Refraction	1.545
InChIKey	QENJZWZWAWWESF-UHFFFAOYSA-N
SMILES	Cc1cc(C)c(C(=O)O)cc1C

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: DI0887000

CHEMICAL NAME :: Benzoic acid, 2,4,5-trimethyl-

CAS REGISTRY NUMBER :: 528-90-5

BEILSTEIN REFERENCE NO. :: 2084752

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C10-H12-O2

MOLECULAR WEIGHT :: 164.22

WISWESSER LINE NOTATION :: QVR B1 D1 E1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 316 mg/kg

TOXIC EFFECTS :: Behavioral - rigidity (including catalepsy) Behavioral - muscle contraction or spasticity

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,1020,1968

Safety Information

Personal Protective Equipment	Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
Hazard Codes	Xi
RIDADR	NONH for all modes of transport
WGK Germany	3
RTECS	DI0887000

Articles3

Theoretical study on molecular structure and vibrational analysis included FT-IR, FT-Raman and UV techniques of 2,4,5-trimethylbenzoic acid (monomer and dimer structures).

Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 134 , 598-607, (2015)

Theoretical study on the structural and vibrational analysis of monomer and dimer structures of 2,4,5-trimethylbenzoic acid (2,4,5-TMBA, C₁₀H₁₂O₂) were presented. The geometry of the molecule was full...

Pyrazines and related compounds; a new synthesis of hydroxypyrazines.

J. Am. Chem. Soc. 71(1) , 78-81, (1949)

2, 4, 5-Trimethylbenzoic Acid. Barcon A, et al.

Acta Crystallogr. C Struct. Chem. 53(12) , 1842-1845., (1997)

Synonyms

Benzoic acid, 2,4,5-trimethyl-

Benzoic acid,2,4,5-trimethyl

trimethyl benzoic acid

2,4,5-TRIMETHYL BENZOIC ACID

2,4,5-Trimethyl-benzoesaeure

MFCD00075863

2,4,5-Trimethylbenzoic acid

2.4.5-Trimethyl-benzol-carbonsaeure-(1)

2,3-DIHYDRO-5,6-DIMETHYL-2-(1-METHYLETHYL)-PYRAZINE

Durylic acid

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