CAS 21893-97-0 2,6-Bis(hydroxymethyl)-4-methoxyphenol (HCID 827459)

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Basic information

CAS: 21893-97-0
Standard SMILES: COc1cc(CO)c(O)c(CO)c1
InChIKey: JXMWJLYIVJTAQT-UHFFFAOYSA-N
Molecular formula: C9H12O4
Average molar mass: 184.19 g/mol

Names & identifiers

Preferred name: 2,6-Bis(hydroxymethyl)-4-methoxyphenol
IUPAC: 2,6-bis(hydroxymethyl)-4-methoxyphenol
English name: 2,6-Bis(hydroxymethyl)-4-methoxyphenol
Molecular formula: C9H12O4
Molecular weight: 184.19

Names & synonyms

2,6-bis(hydroxymethyl)-4-methoxyphenol21893-97-0RefChem:445226845-872-0(2-hydroxy-5-methoxy-1,3-phenylene)dimethanolMFCD015296611,3-Benzenedimethanol, 2-hydroxy-5-methoxy-Oprea1_679532SCHEMBL11000312,6-dimethylol-4-methoxyphenolJXMWJLYIVJTAQT-UHFFFAOYSA-NWAA89397

Show more names

AKOS0159598132,6-bis(hydroxymethyl)-4-methoxy-phenolAS-40740CS-0215353EN300-23675AE-646/12709090F349688Z164676900

Database identifiers

CAS: 21893-97-0
PubChem CID: 827459
EC Number: 845-872-0
Nikkaji: J570.250J

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 69.9 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 137

Physicochemical properties

Melting point: 127 °C · 127 °C
Boiling point: 355.1 · 355.1±11.0 °C(Predicted)
Density: 1.32 · 1.320±0.06 g/cm3(Predicted)
pka: 10.39 · 10.39±0.23(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319-H302-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501