CAS 51605-97-1 2-Bromo-4-isopropylaniline (HCID 521337)

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Basic information

CAS: 51605-97-1
Standard SMILES: CC(C)c1ccc(N)c(Br)c1
InChIKey: WEMDUNBELVTSRP-UHFFFAOYSA-N
Molecular formula: C9H12BrN
Average molar mass: 214.1 g/mol
Monoisotopic mass: 213.01531

Names & identifiers

Preferred name: 2-Bromo-4-isopropylaniline
IUPAC: 2-bromo-4-propan-2-ylaniline
English name: 2-Bromo-4-isopropylaniline
Molecular formula: C9H12BrN
Molecular weight: 214.1

Names & synonyms

2-Bromo-4-isopropylaniline51605-97-1DTXSID70334622RefChem:85733DTXCID80285712674-067-5WEMDUNBELVTSRP-UHFFFAOYSA-NBenzenamine, 2-bromo-4-(1-methylethyl)-MFCD000515852-bromo-4-propan-2-ylaniline2-bromo-4-(propan-2-yl)aniline2-bromo-4-isopropyl aniline

Show more names

2-Bromo-4-isopropyL4-Isopropyl-2-bromoaniline2-Bromo-4-(prop-2-yl)aniline2-Bromo-4-isopropylaniline >2-Bromo-4-isopropylbenzenamine2-(4Amino-3bromophenyl)propane2-BROMO-4-ISOPROPYL-PHENYLAMINE2-bromo-4-isopropylbenzeneamine

SCHEMBL8405442-bromo-4-(2-propyl)aniline2-bromo-4-(1-methylethyl)anilineBCA60597AKOS0158351372-Bromo-4-isopropylaniline, AldrichCPRAS-40499SY017092

Database identifiers

CAS: 51605-97-1
PubChem CID: 521337
DTXSID: DTXSID70334622
EC Number: 674-067-5
Nikkaji: J1.096.562D

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 125

Physicochemical properties

Boiling point: 116 °C · 116 °C
Density: 1.35 · 1.35
refractive index: 1.575 to · 1.5750 to 1.5790
Flash point: 116 · 116-118°C/3mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 2.94 · 2.94±0.10(Predicted)
form: clear liquid
color: Colorless to Yellow
Specific Gravity: 1.35 · 1.35
Water Solubility: Miscible with dioxane and ethoxyethanol. Immiscible with water.
BRN: 2638470 · 2638470
InChI: InChI=1S/C9H12BrN/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
InChIKey: WEMDUNBELVTSRP-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C(C)C)C=C1Br
CAS DataBase Reference: 51605 · 51605-97-1(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302+H312+H332 (12.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (87.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (87.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (37.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesAcute Tox. 4 (87.5%)；Acute Tox. 4 (87.5%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (87.5%)；STOT SE 3 (37.5%)

Safety data

ridadr: UN2810
hs_code: 2921420090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xi,Xn

Chemistry & industry

Applications · 1 item

Uses2-Bromo-4-isopropylaniline is involved in the preparation of 4-(5-aryl-1, 2, 3, 6-tetrahydropyridino) pyrimidine derivatives and 4-substituted-2-anilinopyrimidine derivatives, which find application as corticotropin releasing factor (CRF) antagonists.