2-bromo-4-(2-isocyanatoethyl)-1-methoxybenzene

• ChemBase ID: 151934
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: COc1ccc(cc1Br)CCN=C=O
• Canonical SMILES: O=C=NCCc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C10H10BrNO2/c1-14-10-3-2-8(6-9(10)11)4-5-12-7-13/h2-3,6H,4-5H2,1H3
• InChIKey: RHXRLCFBTLXTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(2-isocyanatoethyl)-1-methoxybenzene
• IUPAC Traditional name: 2-bromo-4-(2-isocyanatoethyl)-1-methoxybenzene
• Synonyms: 3-Bromo-4-methoxyphenethyl isocyanate; 3-溴-4-甲氧基苯乙基异氰酸酯

Database IDs

• CAS Number: 480439-05-2
• MDL Number: MFCD03701581
• PubChem SID: 162246080; 24880406
• PubChem CID: 4302464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5815961
• LogD (pH = 7.4): 2.5815961
• Log P: 2.5815961
• Molar Refractivity: 56.7918 cm^3
• Polarizability: 21.6724 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 300-301 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.461 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5670(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3(Br)(CH2CH2NCO)

DETAILS

Sigma Aldrich - 567930

Caution
Refrigerate
Packaging
1 g in glass bottle