Trimethyl orthobeznoate (HCID 69720)

Names & identifiers

Preferred name: Trimethyl orthobeznoate
IUPAC: trimethoxymethylbenzene
English name: Trimethyl orthobenzoate
Molecular formula: C10H14O3
Molecular weight: 182.22

Names & synonyms

Trimethyl orthobenzoate707-07-3(Trimethoxymethyl)benzeneBenzene, (trimethoxymethyl)-Trimethyl orthobeznoateMethyl orthobenzoateOrthobenzoic acid, trimethyl estertrimethoxyphenylmethanealpha,alpha,alpha-TrimethoxytolueneEINECS 211-897-5NSC 67391NSC-67391

Show more names

OrthobenzoateSKL283trimethyl benzoateIntedanib Impurity 6TRIMETHYL-O-BENZOATESunitinib Impurity 71

AI3-11562DTXSID5061039.ALPHA.,.ALPHA.,.ALPHA.-TRIMETHOXYTOLUENERefChem:899747DTXCID7046754Orthobenzoic acid, trimethyl ester (8CI)211-897-53755490344

Database identifiers

CAS: 707-07-3
PubChem CID: 69720
DTXSID: DTXSID5061039
UNII: 3755490344
EC Number: 211-897-5
Nikkaji: J32.055B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 129

Experimental & physicochemical properties

LogP2.27

Physicochemical properties

Boiling point: 87 · 87-88 °C/7 mmHg (lit.)
Density: 1.061 g/mL · 1.061 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.489(lit.)
Flash point: 180 °F · 180 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in organic solvents.
form: Liquid
color: Clear colorless
Sensitive: Moisture Sensitive
BRN: 777623 · 777623
Stability: Hygroscopic
InChI: 1S/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey: IECKAVQTURBPON-UHFFFAOYSA-N
SMILES: COC(OC)(OC)c1ccccc1
CAS DataBase Reference: 707 · 707-07-3(CAS DataBase Reference)
FDA UNII: 3755490344 · 3755490344
NIST Chemistry Reference: Benzene, (trimethoxymethyl)-(707-07-3)
EPA Substance Registry System: Benzene, (trimethoxymethyl)- (707-07-3)
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29163100 · 29163100
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 1.7% (1 of 58) of reports.

Warning

H315 (96.6%): 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 58 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 06-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20285

Benzene, (trimethoxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (96.6%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29163100
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, (trimethoxymethyl)-: ACTIVE

Applications · 2 items

UsesTrimethyl Orthobenzoate is a reagent used in the synthesis of quinazolines. Also used in the prepaaration of nintedanib (N478290), used in the treatment of idiopathic pulmonary fibrosis. Also inhibits the process blood vessel formation which may be used to assist in cancer therapy.

General DescriptionTrimethyl orthobenzoate reacts with P-dimethylaminophosphonic acid bis(1-methylhydrazide) to yield 1,2,5,6-tetrahydro-1,5-dimethyl-6-(N,N-dimethylamino)-6-phenyl-1,2,4,5,6-tetrazaphosphorine-6-oxide.