2-Methylterephthalic acid

HCID 228086

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Basic information

CAS: 5156-01-4
Standard SMILES: Cc1cc(C(=O)O)ccc1C(=O)O
InChIKey: UFMBOFGKHIXOTA-UHFFFAOYSA-N
Molecular formula: C9H8O4
Average molar mass: 180.16 g/mol
Monoisotopic mass: 180.04225874

Names & identifiers

Preferred name: 2-Methylterephthalic acid
IUPAC: 2-methylterephthalic acid
English name: 2-Methyl-1,4-benzenedicarboxylic acid
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

2-Methylterephthalic acid5156-01-4Methylterephthalic acidTerephthalic acid, methyl-1,4-Benzenedicarboxylic acid, 2-methyl-DTXSID30281188RefChem:88392DTXCID80232342805-933-4UFMBOFGKHIXOTA-UHFFFAOYSA-N2-METHYL-1,4-BENZENEDICARBOXYLIC ACIDMFCD09835103

Show more names

DK72720/4/56Fluralaner-025Fluralaner Impurity 465-Methylterephthalic acid2-Methylterephthalic 2-methylterephthalic acid

2-methylbenzene-1,4-dicarboxylic acidMethylterephthalsaureNSC206932-Methyl-1,4-benzenedicarboxylicacid2-methylbmonomethylterephthalic acidmono-methyl terephthalic acidSCHEMBL44342

Database identifiers

CAS: 5156-01-4
PubChem CID: 228086
DTXSID: DTXSID30281188
EC Number: 805-933-4
Nikkaji: J101.873F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 323 · 323-325 °C
Boiling point: 388.2 · 388.2±30.0 °C(Predicted)
Density: 1.377 · 1.377
Flash point: 202.8 ℃ · 202.8℃
storage temp.: Sealed in dry,Room Temperature
pka: 3.38 · 3.38±0.25(Predicted)
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C9H8O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey: UFMBOFGKHIXOTA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=C(C(O)=O)C=C1C
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
WGK Germany: 3 · WGK 3
HS Code: 29173990 · 29173990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (90.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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

Aggregated GHS information provided per 31 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (96.8%)

Safety data

wgk: WGK 3
hs_code: 29173990
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P280

Chemistry & industry

Preparation methods · 1 item

PreparationThe specific preparation method is as follows: using 2-Methyl-1,4-benzenedicarboxylic acid as raw material, the following steps are included in sequence: 1) Esterification: under the catalysis of concentrated sulfuric acid, 2-Methyl-1,4-benzenedicarboxylic acid and methanol undergo esterification reaction at 80℃ for 8h~12h, and the material ratio of 2-Methyl-1,4-benzenedicarboxylic acid to methanol is 1:10; 2) Water absorption: using anhydrous copper sulfate as a water absorbent, anhydrous copper sulfate is added to the above mixture, and the weight ratio of 2-Methyl-1,4-benzenedicarboxylic acid to anhydrous copper sulfate is 20:17~1:1; 3) Extraction: using dichloromethane as an extractant, the lower organic phase is separated; 4) Recrystallization: the obtained crude dimethyl terephthalate is recrystallized in petroleum ether to obtain dimethyl terephthalate.