UCSF

ZINC00389590

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 9 Yes

Popular Name: 3-Bromo-4-fluorotoluene 3-Bromo-4-fluorotoluene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 452-62-0 , N/A , [452-62-0]

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) 3.29 5.82 -3.42 0 0 0 0 189.027 0 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 168-170? Alfa-Aesar
Boiling_Point 168-170° Alfa-Aesar
BP [°C] 169 (p=756 torr) Acros Organics
BP 169° Matrix Scientific
BP 169°/756mm Oakwood Chemical
BP 186 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 99% Matrix Scientific
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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

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