Grundinformationen
- Standard-SMILES
COC(=O)c1ccc(C=O)cc1- InChIKey
FEIOASZZURHTHB-UHFFFAOYSA-N- Summenformel
- C9H8O3
- Durchschnittliche Molmasse
- 164,16 g/mol
- Monoisotopische Masse
- 164,04734412
Überblick
Methyl-p-formylbenzoate appears as needles (in water) or white powder. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- Methyl 4-Formylbenzoate
- IUPAC
- methyl 4-formylbenzoate
- Lokaler Name
- Methyl-4-formylbenzoat
- Englischer Name
- Methyl 4-formylbenzoate
- Summenformel
- C9H8O3
- Molmasse
- 164.16
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1571-08-0- PubChem CID
- 15294
- DTXSID
DTXSID4025610- ChEMBL
CHEMBL1607943- UNII
- NH766742VV
- EC Number
- 216-385-5
- Nikkaji
- J47.044I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 169
Experimentelle und physikochemische Eigenschaften
Physical Description
Methyl-p-formylbenzoate appears as needles (in water) or white powder. (NTP, 1992)
Other Solid
White solid; [CAMEO] Powder; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- 59 · 59-63 °C (lit.)
- Siedepunkt
- 265 °C · 265 °C (lit.)
- Dichte
- 1 · 1,2 g/cm3
- Brechungsindex
- 1.526 · 1.5260 (estimate)
- Flammpunkt
- 144 °C · 144 °C
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- Aggregatzustand
- Crystalline Powder or Chunks
- Farbe
- White to cream or slightly green
- Wasserlöslichkeit
- insoluble
- BRN
- 775895 · 775895
- Stabilität
- Stable, though possibly air-sensitive. Combustible. Incompatible with strong oxidizing agents.
- InChI
- 1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
- InChIKey
- FEIOASZZURHTHB-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(cc1)C(=O)OC
- LogP
- 2.05 · 2.050 (est)
- CAS Datenbank
- 1571 · 1571-08-0(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-HC(O)-C6H4-COOCH3(1571-08-0)
- EPA chemische Informationen
- 4 · Benzoic acid, 4-formyl-, methyl ester (1571-08-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 53.3% (8 of 15) of all reports.
Warning
H302 (13.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 15 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Benzoic acid, 4-formyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-formyl-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 29-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24821
Benzoic acid, 4-formyl-, methyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Reactivity Profile
METHYL-P-FORMYLBENZOATE is an aldehyde/ester. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Sicherheit und Schutzausrüstung
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29183000
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 1571-08-0(Hazardous Substances Data)
- Selbstentzündungstemperatur
- 240°C
Chemie und Industrie
Verwendung und Herstellung
Uses
Used to make dimethyl terephthalate; [HSDB]
CHEM INT (UNISOLATED) FOR DIMETHYL TEREPHTHALATE
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 500,000 - <1,000,000 lb
(1977) AT LEAST 4.54X10+8 GRAMS (UNISOLATED)
(1981) No Data
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzoic acid, 4-formyl-, methyl ester: ACTIVE
Anwendungen
VerwendenMethyl 4-formylbenzoate is used in the preparation of dimethyl terephthalate. It is also used as an active pharmaceutical ingredient intermediate and fluorescent brightener intermediate.
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