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3,5-Dimethylbenzoic acid

3,5-Dimethylbenzoic acid structure

CAS No:
499-06-9
Formula:
C9H10O2
Chemical Name:
3,5-Dimethylbenzoic acid
Synonyms:
Benzoic acid,3,5-dimethyl-;3,5-Dimethylbenzoic acid;Mesitylenic acid;NSC 37562
Categories:
Agrochemicals > Pesticide Intermediates

Description

white to light yellow crystalline powder

3,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dimethylbenzoate.

3,5-Dimethylbenzoic acid Basic Attributes

Molecular Weight：

150.17

Exact Mass：

150.17

BRN：

1072182

EC Number：

207-876-5

UNII：

ED8AV34N0Y

NSC Number：

37562

DSSTox ID：

DTXSID4060101

HScode：

29163900

Characteristics

PSA：

37.3

XLogP3：

2.2

Appearance：

White to light yellow Crystalline Powder

Density：

1.1±0.1 g/cm3

Melting Point：

171.1 °C

Boiling Point：

277.9°C at 760 mmHg

Flash Point：

128.2±13.4 °C

Refractive Index：

1.550

Water Solubility：

soluble in methanol. (1 g/10 mL). Slightly soluble in water.

Storage Conditions：

Store below +30°C.

Vapor Pressure：

0.00211mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

RTECS Number：

DG8734030

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

Drug Information

MeSH Entry Terms：

3,5-dimethylbenzoate

3,5-Dimethylbenzoic acid Use and Manufacturing

Methods of Manufacturing

The preparation method is to add 1, 3, 5-trimethylbenzene and catalyst nickel salt into the oxidation reaction kettle, heat to a certain temperature, and pass air into the oxidation reaction vessel to produce products.

Uses

Organic synthesis intermediate.

Manufacturing Info：

Benzoic acid, 3,5-dimethyl-: ACTIVE

Computed Properties

Molecular Weight:150.17
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:150.068079557
Monoisotopic Mass:150.068079557
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:144
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

m-Xylene

Mesitylene

Carbon dioxide

Formic acid

Oxygen

Downstream Products

m-Xylene

Carbon dioxide

Formic acid

Acetic acid

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