UCSF

ZINC00164613

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 9 Yes

Popular Name: 4-fluorobenzonitrile 4-fluorobenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1194-02-1 , 2/1/1194 , 67-68-5

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.86 4.95 -4.68 0 1 0 24 121.114 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 16 - 18 Enamine Building Blocks
MP 16...18 Enamine Building Blocks
Boiling_Point 186-188? Alfa-Aesar
Boiling_Point 186-188° Alfa-Aesar
BP 188 TCI
BP [°C] 188 (p=750 torr) Acros Organics
BP 188°/750mm Matrix Scientific
Mp [°C] 33 - 36 Acros Organics
Melting_Point 34-37? Alfa-Aesar
Melting_Point 34-37° Alfa-Aesar
MP 35-37° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Purity 99% Matrix Scientific
Warnings Flammable Solid/Irritant Matrix Scientific
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H332: Harmful if inhaled; H315: Causes skin irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT, IRRITANT-HARMFUL Matrix Scientific
Notes JOC., 58, 3229 (1993): the fluorine substituent can be displaced by various nucleophiles to give e.g thioethers. Apollo 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; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: Remove victim to fres 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
Hazard XN: Harmful Acros Organics

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