2,4,5-Trimethylbenzoic Acid

Names

[ CAS No. ]:
528-90-5

[ Name ]:
2,4,5-Trimethylbenzoic Acid

[Synonym ]:
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

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

MSDS

Click to get detail MSDS

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

Precursor & DownStream

Precursor

DownStream

Articles

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)