UCSF

ZINC01674308

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 9 Yes

Popular Name: m-Tolunitrile m-Tolunitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2/6/5715 12:00:00 AM , 5715-02-6 , 620-22-4 , [620-22-4]

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) 2.12 5.55 -4.82 0 1 0 24 117.151 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 23 Acros Organics
MP 23° Oakwood Chemical
BP 210 TCI
Purity 98% Fluorochem
BP [°C] 99 - 101 (p=20 torr) Acros Organics
BP 99-101°/27mm Oakwood Chemical
H phrase H300: Fatal if swallowed Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothi Acros Organics
R phrase R36/38: Irritating to eyes and skin. Acros Organics
S phrase S37: Wear suitable gloves. Acros Organics
PUBCHEM_PATENT_ID WO1998007695A1 IBM Patent Data
Hazard XI: Irritant Acros Organics

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