UCSF

ZINC01674008

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 14 Yes

Popular Name: 4-pentylbenzoic acid 4-pentylbenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 26311-45-5 , 38289-29-1 , 38792-89-1 , [26311-45-5]

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) 4.22 8.84 -48.99 0 2 -1 40 191.25 5 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 261 (p=746 torr) Acros Organics
Melting_Point 52-55? Alfa-Aesar
Melting_Point 52-55° Alfa-Aesar
melting_point 57 - 59 KeyOrganics
Mp [°C] 85 - 90 Acros Organics
MP 89 TCI
Purity 97% Fluorochem
Purity 99.0% APIChem
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37: Irritating to eyes and respiratory system. 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 XN: Harmful Acros Organics

Activity (Go SEA)

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