AG003DG5

4464-18-0 | BENZENE-1,3,5-TRIYLTRIMETHANOL

AG003DG5

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CAS Number	4464-18-0
Catalog Number	AG003DG5(AGN-PC-0WA437)
Chemical Name	BENZENE-1,3,5-TRIYLTRIMETHANOL
IUPAC Name	[3,5-bis(hydroxymethyl)phenyl]methanol
InChI	InChI=1S/C9H12O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,10-12H,4-6H2
InChI Key	SQAMZFDWYRVIMG-UHFFFAOYSA-N
MDL Number	MFCD01108484
Molecular Formula	C9H12O3
Molecular Weight	168.1898
SMILES	OCC1=CC(CO)=CC(CO)=C1
Synonyms	1,3,5-Benzenetrimethanol, 4464-18-0, BENZENE-1,3,5-TRIYLTRIMETHANOL, [3,5-bis(hydroxymethyl)phenyl]methanol, 1,3,5-Tris(hydroxymethyl)benzene, AK164464, J-400093, 1,3,5-tris[Hydroxymethyl]benzene, AC1MCNRJ, ACMC-1AJEU, BZTA11, SCHEMBL63159, CTK1D6400, 1,3,5-tri(hydroxymethyl)benzene, DTXSID60372710, SQAMZFDWYRVIMG-UHFFFAOYSA-N, 1,3,5-tris(hydroxylmethyl)benzene, ZINC2573141, 3812AE, ANW-30168, BBL103061, FCH843078, MFCD01108484, STL556870, AKOS004903525, 1,3,5-Benzenetrimethanol, AldrichCPR, ACM4464180, KS-000017F3, TRA-0183654, AS-38846, SC-28293, AB0078524, DB-000105, TC-118913, AM20040497, FT-0683862, TL80090580, Y-9880, 464B180, A826650, I01-7382, C9H12O3, Perhydrocyclobuta[c]furan-1,3-dione, ZINC01602059, CID2748048, B3586, R1802, 102-19-2,

Complexity	91.2
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	168.079g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	168.192g/mol
Monoisotopic Mass	168.079g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	60.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P305+P351+P338
Signal Words	warning
UN Code

Certificate of Analysis

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