UCSF

ZINC01686925

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Substance Information

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

Popular Name: 1,3-Dimethyl-5-nitrobenzene 1,3-Dimethyl-5-nitrobenzene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 36501.0 , 99-12-7

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 6.55 -6.27 0 3 0 46 151.165 1 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 273 Acros Organics
Boiling_Point 273? Alfa-Aesar
Boiling_Point 273° Alfa-Aesar
Melting_Point 69-73? Alfa-Aesar
Melting_Point 69-73° Alfa-Aesar
Mp [°C] 70 - 74 Acros Organics
MP 72 - 74 Enamine Building Blocks
MP 72...74 Enamine Building Blocks
MP 73 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
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

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