CAS 643-28-7 2-Isopropylaniline (HCID 12561)

Overview

2-Isopropylaniline is an alkylbenzene.

Names & identifiers

Preferred name: 2-Isopropylaniline
IUPAC: 2-propan-2-ylaniline
English name: 2-Isopropylaniline
Molecular formula: C9H13N
Molecular weight: 135.21

Names & synonyms

2-ISOPROPYLANILINE643-28-7Benzenamine, 2-(1-methylethyl)-Aniline, o-isopropyl-2-(1-Methylethyl)benzenamineDTXSID6052328BN8UZ4TE5FDTXCID0030900RefChem:473920211-397-7o-Isopropylanilineo-Cumidine

Show more names

AKOS 911402-AMINOCUMENEORTHO CUMIDINEAKOS BBS-00003573o-isopropyl-anilin

2-propan-2-ylaniline2-(Propan-2-Yl)Aniline2-Isopropyl anilineo-AminoisopropylbenzeneMFCD00007720o-Aminocumene2-Aminoisopropylbenzene2-i-propylaniline

Database identifiers

CAS: 643-28-7
PubChem CID: 12561
DTXSID: DTXSID6052328
ChEMBL: CHEMBL3560385
ChEBI: CHEBI:183339
UNII: BN8UZ4TE5F
EC Number: 211-397-7
Nikkaji: J33.845A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 98.9

Experimental & physicochemical properties

LogP2.12

Physicochemical properties

Melting point: -6.87 °C · -6.87°C (estimate)
Boiling point: 112 · 112-113 °C/18 mmHg (lit.)
Density: 0.955 g/mL · 0.955 g/mL at 25 °C (lit.)
vapor pressure: 0.05 mm · 0.05 mm Hg ( 20 °C)
refractive index: 20 · n20/D 1.548(lit.)
Flash point: 204 °F · 204 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: Liquid
pka: 4.42 · 4.42±0.10(Predicted)
color: Clear pale yellow to orange or brown
Specific Gravity: 0.966 · 0.966
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
BRN: 636283 · 636283
InChI: 1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
InChIKey: YKOLZVXSPGIIBJ-UHFFFAOYSA-N
SMILES: CC(C)c1ccccc1N
CAS DataBase Reference: 643 · 643-28-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 UZ4TE5F · BN8UZ4TE5F
EPA Substance Registry System: o-Isopropylaniline (643-28-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 4200000 · BY4200000
TSCA: TSCA listed
HS Code: 29214990 · 29214990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 95 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzenamine, 2-(1-methylethyl)-

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: BY4200000
hs_code: 29214990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenamine, 2-(1-methylethyl)-: ACTIVE

Applications · 3 items

UsesReagent in determination of tungsten.

Uses2-Isopropylaniline is used in the synthesis of a colorless amine-coordinated zinc complex. The reactions of 1,1-bis(hydroxymethyl)ferrocene with 2-isopropylaniline, in the presence of a catalyst [RuCl2(PPh3)3], was studied

General DescriptionThe reactions of 1,1′-bis(hydroxymethyl)ferrocene with 2-isopropylaniline, in the presence of a catalyst [RuCl2(PPh3)3], was studied.

Upstream & downstream products

Downstream products

2,6-Diisopropylaniline 4-Isopropylaniline 1,3-Dibromo-5-isopropylbenzene 4-BroMo-2-isopropyl aniline 2-Isopropylacetanilide N-(2-Isopropylphenyl)-4-nitrobenzenesulfonaMide, 97%Benzenamine, 4-iodo-2-(1-methylethyl)-2-Chloro-N-(2-isopropyl-phenyl)-acetamide

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]

Additional notes

DefinitionChEBI: 2-Isopropylaniline is an alkylbenzene.

Related reactions

102 records

New reaction record

HRID 3733As reactantuspto-grants-1998_03

HRID 62055As reactantuspto-grants-2016_09

HRID 62072As reactantuspto-grants-2016_09

HRID 65614As reactantuspto-grants-1978_12

HRID 126192As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 148776As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 163276As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 170800As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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Basic information