UCSF

ZINC02384032

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2004 10 Yes

Popular Name: 4-Fluoro-2-methylbenzonitrile 4-Fluoro-2-methylbenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 117482-84- , 117482-84-5 , 147754-12-9 , [147754-12-9]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 3.49 -4.37 0 1 0 24 135.141 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 67-71? Alfa-Aesar
Melting_Point 67-71° Alfa-Aesar
MP 69 - 71 Enamine Building Blocks
MP 69...71 Enamine Building Blocks
Mp [°C] 70 - 74 Acros Organics
MP 70-72° Oakwood Chemical
MP 70-74° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Matrix Scientific
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H319: Causes serious eye irritation; H332: Harmful if inhaled; H315: Causes skin irritation Acros Organics
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
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 S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase 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
Warnings TOXIC Matrix Scientific
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.