2-Bromo-2-nitropropane

HCID 79531CAS 5447-97-2

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Basic information

Standard SMILES: CC(C)(Br)[N+](=O)[O-]
InChIKey: OADSZWXMXIWZSQ-UHFFFAOYSA-N
Molecular formula: C3H6BrNO2
Average molar mass: 167.99 g/mol
Monoisotopic mass: 166.95819053

Names & identifiers

Preferred name: 2-Bromo-2-nitropropane
IUPAC: 2-bromo-2-nitropropane
English name: 2-Bromo-2-nitropropane
Molecular formula: C3H6BrNO2
Molecular weight: 167.99

Names & synonyms

2-Bromo-2-nitropropane5447-97-2Propane, 2-bromo-2-nitro-EINECS 226-668-5OADSZWXMXIWZSQ-UHFFFAOYSA-DTXSID10202876NSC 17672RefChem:85649DTXCID40125367226-668-5InChI=1/C3H6BrNO2/c1-3(2,4)5(6)7/h1-2H3OADSZWXMXIWZSQ-UHFFFAOYSA-N

Show more names

2-Nitro-2-bromopropane2-Bromo-2-nitropropane,97%2-Bromo-2-nitropropane, 98+%2-Bromo-2-nitropropaneQ: What is 2-Bromo-2-nitropropane Q: What is the CAS Number of 2-Bromo-2-nitropropane

MFCD000073892-bromo-2-nitro-propaneNSC17672SCHEMBL899692SCHEMBL17207252-Bromo-2-nitropropane, 97%SCHEMBL17347352SCHEMBL27296549

Database identifiers

CAS: 5447-97-2
PubChem CID: 79531
DTXSID: DTXSID10202876
EC Number: 226-668-5
Nikkaji: J150.080E

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 85.4

Physicochemical properties

Melting point: 33 · 33-35 °C
Boiling point: 48 °C15 · 48 °C15 mm Hg(lit.)
Density: 1.582 g/mL · 1.582 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.464(lit.)
Flash point: 142 °F · 142 °F
form: liquid
BRN: 1746626 · 1746626
InChI: 1S/C3H6BrNO2/c1-3(2,4)5(6)7/h1-2H3
InChIKey: OADSZWXMXIWZSQ-UHFFFAOYSA-N
SMILES: CC(C)(Br)[N+]([O-])=O
CAS DataBase Reference: 5447 · 5447-97-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37
RIDADR: 3334 · UN 3334
WGK Germany: 3 · 3
HS Code: 29049095 · 29049095
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.7%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3334
hs_code: 29049095
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338