UCSF

ZINC01682072

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 11 No

Popular Name: 1,3-Dimethyl-4-nitrobenzene 1,3-Dimethyl-4-nitrobenzene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 89-87-2 , [89-87-2]

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) 2.72 6.51 -6.44 0 3 0 46 151.165 1 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 244 Acros Organics
BP 245 TCI
Mp [°C] 5 - 7 Acros Organics
Purity 95% Fluorochem
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H302: Harmful if swallowed; H332: Harmful if inhaled Acros Organics
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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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