4-(Methoxycarbonyl)-3-methylbenzoic acid

HCID 18673003CAS 116934-87-3

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(C(=O)O)cc1C
InChIKey: HFCRSABBNBNZNG-UHFFFAOYSA-N
Molecular formula: C10H10O4
Average molar mass: 194.18 g/mol
Monoisotopic mass: 194.0579088

Names & identifiers

Preferred name: 4-(Methoxycarbonyl)-3-methylbenzoic acid
IUPAC: 4-methoxycarbonyl-3-methylbenzoic acid
English name: 4-(Methoxycarbonyl)-3-Methylbenzoic acid
Molecular formula: C10H10O4
Molecular weight: 194.18

Names & synonyms

4-(methoxycarbonyl)-3-methylbenzoic acid116934-87-3RefChem:516250890-106-02-Methyl-terephthalic acid 1-methyl esterMFCD176765404-methoxycarbonyl-3-methylbenzoic acid4-Methoxycarbonyl-3-methyl-benzoicacid4-methoxycarbonyl-3-methyl-benzoic acidSCHEMBL10181132-methylbenzene-1,4-dicarboxylic acid 1-methyl esterSB30976

Show more names

4-Methoxycarbonyl-3-methyl-benzoicacid - [B69978]1,4-Benzenedicarboxylic acid, 2-methyl-, 1-methyl ester

SY2358062-Methyl-1,4-benzenedicarboxylic acid 1-methyl esterHFCRSABBNBNZNG-UHFFFAOYSA-NREA93487AKOS0158908644-(methoxycarbonyl)-3-methylbenzoicacid2-methyl-terephthalic acid 1-methylesterBS-18916

Database identifiers

CAS: 116934-87-3
PubChem CID: 18673003
EC Number: 890-106-0
Nikkaji: J1.280.090H

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 236

Physicochemical properties

Boiling point: 333.2 · 333.2±30.0 °C(Predicted)
Density: 1.243 · 1.243±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.84 · 3.84±0.10(Predicted)
Appearance: Off-white to light brown Solid
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 · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.