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borane, (3,3-difluoro-1-propyn-1-yl)- structure
borane, (3,3-difluoro-1-propyn-1-yl)- structure

borane, (3,3-difluoro-1-propyn-1-yl)-

Iupac Name:4-hydroxy-3-methoxybenzonitrile
CAS No.:4421-08-3
Molecular Weight:149.149
1. Names and Identifiers
1.1 Name
borane, (3,3-difluoro-1-propyn-1-yl)-
1.2 Synonyms

(3,3-Difluoroprop-1-yn-1-yl)borane

1.3 CAS No.
4421-08-3
1.4 CID
78135
1.5 EINECS(EC#)
618-469-0
1.6 Molecular Formula
C17H25N2O6 (isomer)
1.7 Inchi
InChI=1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3
1.8 InChkey
QJRWLNLUIAJTAD-UHFFFAOYSA-N
1.9 Canonical Smiles
COC1=C(C=CC(=C1)C#N)O
1.10 Isomers Smiles
COC1=C(C=CC(=C1)C#N)O
2. 3D Conformer
3. Properties
3.1 Melting Point
85-89℃
3.2 Boiling Point
478.4°C at 760 mmHg
3.3 Refractive Index
1.568
3.4 Flash Point
41.7°C
4. Safety and Handling
4.1 Risk Statements
R20/21/22;R36/37/38
4.2 Safety Statements
S26;S36/37/39
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
3439
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H332 Harmful if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:149.149g/mol
  • Molecular Formula:C17H25N2O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:149.047678466
  • Monoisotopic Mass:149.047678466
  • Complexity:172
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:53.2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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