CAS 713-57-5 Monoethyl terephthalate (HCID 164720)

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Basic information

CAS: 713-57-5
Standard SMILES: CCOC(=O)c1ccc(C(=O)O)cc1
InChIKey: ADFVYWCDAKWKPH-UHFFFAOYSA-N
Molecular formula: C10H10O4
Average molar mass: 194.18 g/mol
Monoisotopic mass: 194.0579088

Names & identifiers

Preferred name: Monoethyl terephthalate
IUPAC: 4-ethoxycarbonylbenzoic acid
English name: Terephthalic acid monoethyl ester
Molecular formula: C10H10O4
Molecular weight: 194.18

Names & synonyms

4-(ethoxycarbonyl)benzoic acid713-57-54-ethoxycarbonylbenzoic acidmonoethyl terephthalateterephthalic acid monoethyl ester1,4-Benzenedicarboxylic acid, monoethyl esterMonoethyl 1,4-benzenedicarboxylatep-ethoxycarbonylbenzoic acidS78Y8ZUH8VDTXSID202214571,4-BENZENEDICARBOXYLIC ACID, 1-ETHYL ESTERRefChem:819304

Show more names

DTXCID20143948962-045-0MFCD00496597ethyl hydrogen terephthalateEthyl 4-carboxybenzoateUNII-S78Y8ZUH8VSCHEMBL270634-(ethoxycarbonyl)benzoicacid

Database identifiers

CAS: 713-57-5
PubChem CID: 164720
DTXSID: DTXSID20221457
UNII: S78Y8ZUH8V
EC Number: 962-045-0
Nikkaji: J354.729I

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 171 °C · 171 °C
Boiling point: 342 · 342.0±25.0 °C(Predicted)
Density: 1.241 · 1.241±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 3.79 · 3.79±0.10(Predicted)
color: White to Off-White
FDA UNII: 78 Y8ZUH8V · S78Y8ZUH8V
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Suppliers43 total

上海康恩博医药科技有限公司17510465506 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

上海策嵘生物科技有限公司[email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

3 records

New reaction record

HRID 1147964As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1904938As reactantuspto-grants-1989_06

HRID 2286575As reactantuspto-grants-1981_05

Compound notes

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