butyl 4-isocyanatobenzoate

• ChemBase ID: 112123
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: CCCCOC(=O)c1ccc(cc1)N=C=O
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N=C=O
• InChI: InChI=1S/C12H13NO3/c1-2-3-8-16-12(15)10-4-6-11(7-5-10)13-9-14/h4-7H,2-3,8H2,1H3
• InChIKey: PVCGQSQNUXNTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-isocyanatobenzoate
• IUPAC Traditional name: butyl 4-isocyanatobenzoate
• Synonyms: 4-n-Carbobutoxyphenyl Isocyanate; n-Butyl 4-isocyanatobenzoate; 4-(Carbobutoxy)phenyl isocyanate; 4-(n-Butoxycarbonyl)phenyl isocyanate; Butyl 4-isocyanatobenzoate; 4-(正丁氧基羰基)苯基异氰酸酯 99%; 4-异氰酸基苯甲酸丁酯

Database IDs

• CAS Number: 102561-47-7
• MDL Number: MFCD00037043
• Beilstein Number: 7640773
• PubChem SID: 24871472; 162097206
• PubChem CID: 4112112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2101774
• LogD (pH = 7.4): 3.2101774
• Log P: 3.2101774
• Molar Refractivity: 61.0289 cm^3
• Polarizability: 22.595835 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 295 °C(lit.); 295°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.105; 1.105 g/mL at 25 °C(lit.)
• Refractive Index: 1.5275; n20/D 1.526(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: OCNC6H4CO2(CH2)3CH3

DETAILS

MP Biomedicals - 05222658

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 478202

Packaging
1 g in glass bottle