CAS 102-97-6 Isopropylbenzylamine (HCID 66024)

Names & identifiers

Preferred name: Isopropylbenzylamine
IUPAC: N-benzylpropan-2-amine
English name: N-Isopropylbenzylamine
Molecular formula: C10H15N
Molecular weight: 149.23

Names & synonyms

N-Isopropylbenzylamine102-97-6N-BenzylisopropylamineIsopropylbenzylamineN-Benzyl-N-isopropylamineBenzenemethanamine, N-(1-methylethyl)-BenzylisopropylamineBenzylamine, N-isopropyl-67SYC92FNSDTXSID8059265NSC-60295RefChem:792241

Show more names

N-Isopropylbenzylamine CrystalAURORA KA-7714n-(1-methylethyl)-benzenemethanaminN-(1-Methylethyl)-benzeneMethanaMine hydrochloride

DTXCID1032694203-067-6N-benzylpropan-2-amineMFCD00008863N-isopropyl-N-benzylamine(methylethyl)benzylamineN-(1-METHYLETHYL)BENZENEMETHANAMINEN-(1-Methylethyl)-benzenemethanamine

Database identifiers

CAS: 102-97-6
PubChem CID: 66024
DTXSID: DTXSID8059265
ChEMBL: CHEMBL3229275
UNII: 67SYC92FNS
EC Number: 203-067-6
Nikkaji: J149.906H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 93

Experimental & physicochemical properties

Ionization Efficiency · 6 items

Positive

4.77

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Kovats Retention Index1149.7

Physicochemical properties

Melting point: 143 °C · 143°C (estimate)
Boiling point: 200 °C · 200 °C(lit.)
Density: 0.892 g/mL · 0.892 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.502(lit.)
Flash point: 190 °F · 190 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Chloroform (Slightly), Ethy Acetate (Slightly), Methanol (Slightly)
pka: 9.77 · 9.77±0.19(Predicted)
form: Oil
color: Colourless
BRN: 2638437 · 2638437
InChI: 1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKey: LYBKPDDZTNUNNM-UHFFFAOYSA-N
SMILES: CC(C)NCc1ccccc1
CAS DataBase Reference: 102 · 102-97-6(CAS DataBase Reference)
FDA UNII: 67 SYC92FNS · 67SYC92FNS
NIST Chemistry Reference: Benzenemethanamine, N-(1-methylethyl)-(102-97-6)
EPA Substance Registry System: Benzenemethanamine, N-(1-methylethyl)- (102-97-6)
UNSPSC Code: 12352116 · 12352116
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2735 · 2735
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29214980 · 29214980
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by 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 per 1 of 49 reports by companies.；There are 6 notifications provided by 48 of 49 reports by companies with hazard statement code(s).；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. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34344

Hazard Classes and CategoriesSkin Irrit. 2 (98%)；Eye Irrit. 2 (95.9%)；STOT SE 3 (93.9%)

Regulatory information

Regulatory InformationStatus: Active Update: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34344

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 2735
hs_code: 29214980
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 8
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenemethanamine, N-(1-methylethyl)-: ACTIVE

Applications · 2 items

UsesN-Isopropylbenzylamine, can be used as an intermediate in the synthesis of pharmaceutical compounds,and as a precursor to the manufacture of some drugs. Due to it’s similarity in appearance and physical properties to methamphetamine, it has been recently come under consideration of DEA.

General DescriptionN-isopropylbenzylamine is a structural isomer of methamphetamine, is one of the most common adulterants. It forms amine adducts with magnesocene at ambient temperature in toluene.

Preparation methods

PreparationN-benzylisopropylamine is synthesized by the reduction reaction of N-isopropylbenzamide or prepared from benzylamine and acetone by reductive amination reaction.