CAS 84851-56-9 Methyl 4-(1-hydroxyethyl)benzoate (HCID 586417)

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Basic information

CAS: 84851-56-9
Standard SMILES: COC(=O)c1ccc(C(C)O)cc1
InChIKey: KAXLTAULVFFCNL-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol

Names & identifiers

Preferred name: Methyl 4-(1-hydroxyethyl)benzoate
IUPAC: methyl 4-(1-hydroxyethyl)benzoate
English name: METHYL 4-(1-HYDROXYETHYL)BENZOATE
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

Methyl 4-(1-hydroxyethyl)benzoate84851-56-979322-76-2DTXSID301000399RefChem:815817DTXCID801427362962-556-9MFCD002164764-(1-hydroxyethyl)benzoic acid methyl esterBenzoic acid, 4-(1-hydroxyethyl)-, methyl ester4-(1-hydroxy-ethyl)-benzoic acid methyl estermethyl-4-(1-hydroxyethyl)benzoate

Show more names

4-(Methoxycarbonyl)-alpha-methylbenzyl alcohol, 1-[4-(Methoxycarbonyl)phenyl]ethan-1-ol

Methyl 4-(1-hydroxyethyl)SCHEMBL1516780methyl 4-(hydroxyethyl)benzoateSCHEMBL10610953CEA68171EFA44647Methyl 4-(1-hydroxyethyl)benzoate #AKOS016013043

Database identifiers

CAS: 84851-56-9
PubChem CID: 586417
EC Number: 962-556-9
Nikkaji: J1.336.623C

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 171

Physicochemical properties

Boiling point: 148 · 148-152 °C (1 mmHg)
Density: 1.144 g/cm3 · 1.144 g/cm3(Temp: 25 °C)
refractive index: 1.532 · 1.532-1.536
storage temp.: Sealed in dry,Room Temperature
pka: 14.05 · 14.05±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 24 · 24/25
HS Code: 2916399090 · 2916399090

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesMethyl 4-(1-hydroxyethyl)benzoate is an intermediate used in the synthesis of phthalides and isocumarins that functions as synthons for variety of natural compounds.