Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.84	4.11	-9.62	1	2	0	33	159.188	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	2.88	-5.07	2	4	0	59	278.348	2	↓ MOL2 SDF SMILES Flexibase

Note Type	Comments	Provided By
Mp [°C]	223	Acros Organics
MP	227	TCI
Purity	95%	Fluorochem
Purity	95+%	Matrix Scientific
Patent Database Links	EP1285651; US2004077628	ChEBI
H phrase	H332: Harmful if inhaled	Acros Organics
H phrase	H332: Harmful if inhaled; H315: Causes skin irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin; H319: Causes serious eye irritation	Acros Organics
Warnings	IRRITANT	Matrix Scientific
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p	Acros Organics
UniProt Database Links	Q2OA_COMTE; Q2OB_COMTE; Q2OG_COMTE	ChEBI
R phrase	R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.	Acros Organics
R phrase	R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
S phrase	S22: Do not breathe dust.	Acros Organics
S phrase	S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.	Acros Organics
Hazard	XN: Harmful	Acros Organics