UCSF

ZINC02170349

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 12 No

Popular Name: 4-Isopropylphenyl isocyanate 4-Isopropylphenyl isocyanate

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CAS Numbers: 31027-31-3 , [31027-31-3]

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) 3.28 1.83 -2.19 0 2 0 29 161.204 2 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 84-85?/4mm Alfa-Aesar
Boiling_Point 84-85°/4mm Alfa-Aesar
BP [°C] 85 (p=4 torr) Acros Organics
PUBCHEM_PATENT_ID EP0973775A1; EP1015454A1; WO1998043975A1; WO1999012932A1 IBM Patent Data
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage; H330: Fatal if inhaled; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r Acros Organics
R phrase R26: Very toxic by inhalation. Acros Organics
R phrase R26: Very toxic by inhalation.; R34: Causes burns.; R42: May cause sensitisation by inhalation. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if Acros Organics
Hazard T+: Very toxic Acros Organics

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