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N-Isopropylbenzylamine structure
N-Isopropylbenzylamine structure

N-Isopropylbenzylamine

Iupac Name:N-benzylpropan-2-amine
CAS No.:102-97-6
Molecular Weight:149.237
Introduction: Rust inhibitor; intermediate.
1. Names and Identifiers
1.1 Name
N-Isopropylbenzylamine
1.2 Synonyms

Benzylamine, N-isopropyl- Benzylisopropylamine Isopropylbenzylamine n-(1-methylethyl)-benzenemethanamin n-(1-methylethyl)-benzenemethanamine N-BENZYLISOPROPYLAMINE N-BENZYL-N-ISOPROPYLAMINE N-ISOPROPYLBENZYLAMINE

1.3 CAS No.
102-97-6
1.4 CID
66024
1.5 EINECS(EC#)
203-067-6
1.6 Molecular Formula
C10H15N (isomer)
1.7 Inchi
InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
1.8 InChkey
LYBKPDDZTNUNNM-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(C)NCC1=CC=CC=C1
1.10 Isomers Smiles
CC(C)NCC1=CC=CC=C1
2. Properties
3.1 Density
0.892
3.2 Melting Point
143°C (estimate)
3.3 Boiling Point
200℃
3.4 Vapour
0.332mmHg at 25°C
3.5 Refractive Index
1.502
3.6 Flash Point
87℃
3.7 Appearance
Colorless clear liquid
3.8 Chemical Properties
CLEAR VERY SLIGHTLY YELLOW TO YELLOW LIQUID
3.9 pKa
9.77±0.19(Predicted)
3.10 Stability
Stable under normal temperatures and pressures.
3.11 StorageTemp
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3.12 Water Solubility
Very soluble
3. Use and Manufacturing
4.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 31 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 31 companies. For more detailed information, please visit ECHA C&L website

Of the 6 notification(s) provided by 30 of 31 companies with hazard statement code(s):

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
4.2 Storage
Ambient temperatures.
4.3 Usage
Rust inhibitor; intermediate.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.2 Risk Statements
R36/37/38
5.3 Safety Statements
S26;S36
5.4 HazardClass
8
5.4 PackingGroup
III
5.5 Transport
2735
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

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)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

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

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

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.

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

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

9. Computational chemical data
  • Molecular Weight:149.237g/mol
  • Molecular Formula:C10H15N
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:149.120449483
  • Monoisotopic Mass:149.120449483
  • Complexity:93
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12
  • 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
10. Question & Answer
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