UCSF

ZINC00330134

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 10 Yes

Popular Name: 4-methylbenzoic acid 4-methylbenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16518-25-5 , 185116-43-2 , 832-32-6 , 99-94-5 , [16518-25-5] , [99-94-5]

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) 2.30 5.73 -49.69 0 2 -1 40 135.142 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 177-180° Oakwood Chemical
Melting_Point 178-182? Alfa-Aesar
Melting_Point 178-182° Alfa-Aesar
mp 179 - 181 MolMall (formerly Molecular Diversity Preservation International)
Mp [°C] 179 - 182 Acros Organics
MP 180 - 182 Enamine Building Blocks
MP 180...182 Enamine Building Blocks
MP 181 TCI
MP 259-262 °C (dec.)(lit.) Indofine
MP 260-264o C Indofine
BP [°C] 274 - 275 Acros Organics
BP 274-275° Oakwood Chemical
Boiling_Point 274? Alfa-Aesar
Boiling_Point 274° Alfa-Aesar
BP 275 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 99% Fluorochem
UniProt Database Links ANDAC_BURCE; ANDAD_BURCE; CBACL_PSEUC; TSAM1_COMTE ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; 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; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID WO1998007695A1 IBM Patent Data
Patent Database Links WO2005075471; WO2006011024; WO2006086984 ChEBI
Hazard XN: Harmful Acros Organics

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

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