Basic information
- CAS
1679-64-7- Standard SMILES
COC(=O)c1ccc(C(=O)O)cc1- InChIKey
REIDAMBAPLIATC-UHFFFAOYSA-N- Molecular formula
- C9H8O4
- Average molar mass
- 180.16 g/mol
- Monoisotopic mass
- 180.04225874
Names & identifiers
- Preferred name
- Monomethyl terephthalate
- IUPAC
- 4-methoxycarbonylbenzoic acid
- English name
- mono-Methyl terephthalate
- Molecular formula
- C9H8O4
- Molecular weight
- 180.16
Names & synonyms
1679-64-7Monomethyl terephthalateMethyl terephthalateMethyl hydrogen terephthalateAcetic acid, (4-carboxyphenyl)-Terephthalic acid, monomethyl ester1,4-Benzenedicarboxylic acid, monomethyl esterDTXSID1027425HYDROGEN METHYL TEREPHTHALATENSC-210838G2T5130M28DTXCID107425
Show more names
MMTMonomethyLMonomethyl esterTerephthaLTetraphthalic acidRARECHEM AL BE 0109Mono-methyl terephth
1,4-Benzenedicarboxylic acid, 1-methyl esterRefChem:819336216-849-74-(Methoxycarbonyl)benzoic acidMono-methyl terephthalate4-Methoxycarbonylbenzoic acidTerephthalic acid monomethyl esterMFCD00002557
Database identifiers
- CAS
1679-64-7- PubChem CID
- 15513
- DTXSID
DTXSID1027425- ChEMBL
CHEMBL3560150- UNII
- G2T5130M28
- EC Number
- 216-849-7
- Nikkaji
- J570C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 204
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Aromatic Compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Color/FormCRYSTALS FROM DIL ALCOHOL
SolubilitySLIGHTLY SOL IN WATER; SOL IN ALCOHOL, ETHER, BENZENE
Melting Point239 °C
Vapor Pressure0.000184 [mmHg]
Physical DescriptionSolid; [HSDB] Faintly beige powder; [MSDSonline]
Physicochemical properties
- Melting point
- 220 · 220-223 °C (lit.)
- Boiling point
- 232.96 °C · 232.96°C (rough estimate)
- Density
- 1.1987 · 1.1987 (rough estimate)
- refractive index
- 1.4209 · 1.4209 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 50 mg/mL, · chloroform/methanol: soluble50mg/mL, clear, colorless (1:1)
- pka
- 3.77 · 3.77±0.10(Predicted)
- form
- Powder
- color
- White to off-white
- Water Solubility
- Slightly soluble in water. Also soluble in methanol, benzene and ether.
- BRN
- 1911082 · 1911082
- InChI
- 1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
- InChIKey
- REIDAMBAPLIATC-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(cc1)C(O)=O
- CAS DataBase Reference
- 1679 · 1679-64-7(CAS DataBase Reference)
- FDA UNII
- 2 T5130M28 · G2T5130M28
- NIST Chemistry Reference
- Monomethyl terephthalate(1679-64-7)
- EPA Substance Registry System
- 1 · 1,4-Benzenedicarboxylic acid, monomethyl ester (1679-64-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29173980 · 29173980
- Storage Class
- 11 · 11 - Combustible Solids
- Hazardous Substances Data
- 1679 · 1679-64-7(Hazardous Substances Data)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1,4-Benzenedicarboxylic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline] See Dimethyl terephthalate.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety & protection
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29173980
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazardous Substances Data
- 1679-64-7(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Uses
Used to make thermoplastic polyester elastomers; [HSDB]
Methyl terephthalate is produced as an intermediate in the synthesis of dimethyl terephthalate. /Methyl terephthalate/
DuPont produces a thermoplastic polyester elastomer called Hytrel, which is derived from polytetrahydrofuran, 1,4-butanediol, and methyl terephthalate.
General Manufacturing Information1,4-Benzenedicarboxylic acid, 1-methyl ester: ACTIVE
Applications
DescriptionThe mono-methyl terephthalate is a kind of phthalate ester. It can be obtained during the hydrolytical transformation process of dimethyl terephthalate (DMT) by some microbes such as Rhodococcus rubber and Pasteurella multocida. It is also the intermediate during the manufacturing of dimethyl terephthalate, terephthalic acid and some other derivatives. As the ester form of terephthalate, it is widely used for the manufacturing of plastics, paints, synthetic fibers and polyester.
Usesmono-Methyl Terephthalate is used in the synthesis of Hepatits C antiviral activity. Also used in the design and preparation of benzamide derivatives as BRAFV600E inhibitors, which if mutated, can influence malignancies and melanomas.
Preparation methods
PreparationMonomethyl terephthalate was prepared by hydrolyzing dimethyl terephthalate in KOH methanol solution and then acidifying it with hydrochloric acid, with a product yield of 91.2%.
Upstream & downstream products
Upstream raw materials
Downstream products
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国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Related reactions
119 records
Compound notes
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