CAS 7781-98-8 Ethyl 3-hydroxybenzoate (HCID 24522)

Names & identifiers

Preferred name: Ethyl 3-hydroxybenzoate
IUPAC: ethyl 3-hydroxybenzoate
English name: Ethyl 3-hydroxybenzoate
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

Ethyl 3-hydroxybenzoate7781-98-8Benzoic acid, 3-hydroxy-, ethyl esterDTXSID10228435EINECS 231-951-1AI3-20683NSC 32427RefChem:594982DTXCID30150926231-951-1InChI=1/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1HEthyl m-hydroxybenzoate

Show more names

AI320683AI3 20683Between ethylAKOS BBS-00000852RARECHEM AL BI 0067Ethyl 3-hydroxybenzoEthyl 3-HydrobenzoateErlotinib Impurity 120

m-Ethoxycarbonylphenol3-Hydroxybenzoic Acid Ethyl EsterMFCD00002296m-Hydroxybenzoic acid ethyl ester3-hydroxy-benzoic acid ethyl esterETHYL-3-HYDROXYBENZOATEBenzoic acid, m-hydroxy-, ethyl esterethyl-3-hydroxy-benzoate

Database identifiers

CAS: 7781-98-8
PubChem CID: 24522
DTXSID: DTXSID10228435
EC Number: 231-951-1
Nikkaji: J47.825C

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 156

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

FragrancesFragrance

LogP2.47

Collision Cross Section137.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID10228435]

Physicochemical properties

Melting point: 71 · 71-73 °C (lit.)
Boiling point: 187 · 187-188 °C/31 mmHg (lit.)
Density: 1.068 · 1.0680
refractive index: 1.5286 · 1.5286 (estimate)
Flash point: 187 · 187-188°C/31mm
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 9.19 · 9.19±0.10(Predicted)
color: White to Light yellow
Water Solubility: slightly soluble
BRN: 2208566 · 2208566
InChI: 1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
InChIKey: MWSMNBYIEBRXAL-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccc(O)c1
LogP: 2.47 · 2.470
CAS DataBase Reference: 7781 · 7781-98-8(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Ethyl 3-hydroxybenzoate(7781-98-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H335
Precautionary statements: 261 · P261-P264-P270-P271-P301+P312-P302+P352
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-37/38-36/37/38
Safety Statements: 36 · 36-37/39-26
WGK Germany: 2 · 2
HazardClass: IRRITANT
HS Code: 29182900 · 29182900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.6%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
hs_code: 29182900
risk_code: 22-37/38-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 36-37/39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H335
Hazard Classifications: Acute Tox. 4 OralSkin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P271-P301+P312-P302+P352

Chemistry & industry

Applications

UsesEthyl 3-hydroxybenzoate has been used in the synthesis of chiral derivatives of ethyl 3-(2-methylbutyloxy)benzoate and 4-(2-methylbutyloxy)-4′-acetylbiphenyl, via Mitsunobu reaction.

General DescriptionEthyl 3-hydroxybenzoate is a food-grade antimicrobial agent.