CAS 6908-41-4 Methyl 4-(hydroxymethyl)benzoate (HCID 81325)

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Basic information

CAS: 6908-41-4
Standard SMILES: COC(=O)c1ccc(CO)cc1
InChIKey: VBWFYEFYHJRJER-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Methyl 4-(hydroxymethyl)benzoate
IUPAC: methyl 4-(hydroxymethyl)benzoate
English name: METHYL (4-HYDROXYMETHYL)BENZOATE
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

Methyl 4-(hydroxymethyl)benzoateBenzoic acid, 4-(hydroxymethyl)-, methyl ester4-Carbomethoxybenzyl alcoholMethyl p-(hydroxymethyl)benzoateEINECS 230-017-0p-Hydroxymethylbenzoic acid methyl esterDTXSID4064501p-Toluic acid, .alpha.-hydroxy-, methyl esterRefChem:157570DTXCID8046450p-Toluic acid, alpha-hydroxy-, methyl ester230-017-0

Show more names

RARECHEM AL BD 01094-(Hydroxymethyl)beRevefenacin Impurity 57Methyl hydroxymethylbenzoateMETHYL 4-(HYDROMETHYL)BENZOATE4-(methoxycarbonyl)benzyl alcoholMethyl4-(Hydroxymethyl)benzoate>

InChI=1/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1HVBWFYEFYHJRJER-UHFFFAOYSA-N6908-41-4MFCD000099844-(Hydroxymethyl)benzoic Acid Methyl EsterMethyl (4-hydroxymethyl)benzoateMethyl p-Hydroxymethylbenzoatemethyl-4-(hydroxymethyl)benzoate

Database identifiers

CAS: 6908-41-4
PubChem CID: 81325
DTXSID: DTXSID4064501
EC Number: 230-017-0
Nikkaji: J48.625F

Properties

Computed structural properties

XLogP: 1.4
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: 148

Physicochemical properties

Melting point: 47 · 47-50 °C (lit.)
Boiling point: 157 °C · 157 °C / 5mmHg
Density: 1.1708 · 1.1708 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: 25 mg/mL, · chloroform: soluble25mg/mL, clear, colorless to faint yellow or tan
pka: 13.99 · 13.99±0.10(Predicted)
form: Powder or Cyrstals
color: White
InChI: 1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
InChIKey: VBWFYEFYHJRJER-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(CO)cc1
CAS DataBase Reference: 6908 · 6908-41-4(CAS DataBase Reference)
EPA Substance Registry System: 4 · Benzoic acid, 4-(hydroxymethyl)-, methyl ester (6908-41-4)

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

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29181990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319
Precautionary statements: P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330