UCSF

ZINC00140295

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 10 Yes

Popular Name: 2-Fluoro-6-iodobenzonitrile 2-Fluoro-6-iodobenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 79544-29-9 , [79544-29-9]

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) 2.84 2.36 -7.4 0 1 0 24 247.01 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 48-52? Alfa-Aesar
Melting_Point 48-52° Alfa-Aesar
MP 49 - 51 Enamine Building Blocks
Mp [°C] 49 - 53 Acros Organics
MP 49-51° Matrix Scientific
MP 50 - 52 Enamine Building Blocks
MP 50...52 Enamine Building Blocks
MP 53 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H332: Harmful if inhaled; H312: Harmful in contact with skin; H302: Harmful if swallowed; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT, LIGHT SENSITIVE, IRRITANT-HARMFUL, TOXIC 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
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/Irritant-Harmful/Irritant/Light Sensitive 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.