2-Ethylbenzoic acid

HCID 34170

Notes Reactions

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Basic information

CAS: 28134-31-8
Standard SMILES: CCc1ccccc1C(=O)O
InChIKey: CGMMPMYKMDITEA-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Names & identifiers

Preferred name: 2-Ethylbenzoic acid
IUPAC: 2-ethylbenzoic acid
English name: 2-Ethylbenzoic acid
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

2-Ethylbenzoic acid612-19-1DTXSID70901712RefChem:471904DTXCID201330008628-131-42-Ethylbenzoicacid28134-31-8MFCD00045838Benzoic acid, 2-ethyl-2-Ethyl-benzoic acidBenzoic acid, ethyl-

Show more names

O-ETHYLBENZOIC ACIDRARECHEM AL BO 04692-Ethylbenzoic acid 98%2-Ethylbenzoic acid,97%Benzoic acid, 2-ethyl- (9CI)

ethylbenzoic acid2-Ethylbenzoic acid, 97%SCHEMBL28115SCHEMBL49956orb3030392SCHEMBL1756158SCHEMBL2517175SCHEMBL5932181

Database identifiers

CAS: 28134-31-8、612-19-1
PubChem CID: 34170
DTXSID: DTXSID70901712
EC Number: 628-131-4
Nikkaji: J134.745D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 142

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 62 · 62-66 °C(lit.)
Boiling point: 259.7 · 259.7±9.0℃ (760 Torr)
Density: 1.114 · 1.114±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.53 · 1.53 (589.3 nm 20℃)
Flash point: 120.8 · 120.8±13.4℃
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 1 · pK1:3.79 (25°C)
color: White to off-white
InChI: InChI=1S/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey: CGMMPMYKMDITEA-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1CC
CAS DataBase Reference: 612 · 612-19-1(CAS DataBase Reference)
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: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryAn irritant; [Sigma-Aldrich MSDS] See Benzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-Ethylbenzoic acid has been employed:as substrate for microbial asymmetric synthesis of (S)-3-methylphthalidein synthesis of γ-lactones and bis(2-ethylbenzoyl)peroxide