CAS 76-39-1 2-Methyl-2-nitro-1-propanol (HCID 6442)

Names & identifiers

Preferred name: 2-Methyl-2-nitro-1-propanol
IUPAC: 2-methyl-2-nitropropan-1-ol
English name: 2-Methyl-2-nitropropan-1-ol
Molecular formula: C4H9NO3
Molecular weight: 119.12

Names & synonyms

2-METHYL-2-NITRO-1-PROPANOL76-39-12-Methyl-2-nitropropan-1-ol1-Propanol, 2-methyl-2-nitro-2-Methyl-2-nitropropanol2-Nitro-2-methylpropanol2-Nitro-2-methyl-1-propanolDTXSID8026436HSDB 5213EINECS 200-957-6RGG97AOX42NSC 17676

Show more names

2-methyl-2-nitro-1-propano2-NITROISOBUTANOLMethylnitropropanolmethyl-2nitro-2propanol

AI3-02258NSC-17676DTXCID7064362-METHYL-2-NITROPROPAN-1-OL [HSDB]2Methyl2nitropropanol2Nitro2methylpropanol2Methyl2nitro1propanol2Methyl2nitropropan1ol

Database identifiers

CAS: 76-39-1
PubChem CID: 6442
DTXSID: DTXSID8026436
ChEMBL: CHEMBL3187854
UNII: RGG97AOX42
EC Number: 200-957-6
Nikkaji: J2.820G

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 93.9

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aliphatic

SpringerMaterials PropertiesFusion temperature

Vapor Pressure0.09 [mmHg]

Physical Description · 2 items

Liquid

Colorless solid; [CHEMINFO]

Physicochemical properties

Melting point: 86 · 86-89 °C(lit.)
Boiling point: 94 · 94-95 °C10 mm Hg(lit.)
Density: 1.0765 · 1.0765 (estimate)
refractive index: 1.4413 · 1.4413 (estimate)
pka: 13.79 · 13.79±0.10(Predicted)
InChI: InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3
InChIKey: MVGJRISPEUZYAQ-UHFFFAOYSA-N
SMILES: C(O)C(C)([N+]([O-])=O)C
EWG's Food Scores: 1 · 1
FDA UNII: 97 AOX42 · RGG97AOX42
NIST Chemistry Reference: 1 · 1-Propanol, 2-methyl-2-nitro-(76-39-1)
EPA Substance Registry System: 1 · 1-Propanol, 2-methyl-2-nitro- (76-39-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
WGK Germany: 3 · 3
RTECS: 8575000 · UB8575000
TSCA: TSCA listed
Hazardous Substances Data: 76 · 76-39-1(Hazardous Substances Data)
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 57 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 1-Propanol, 2-methyl-2-nitro-

1-Propanol, 2-methyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Propanol, 2-methyl-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 19-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20133

Hazards SummaryA severe eye irritant (rabbits); Causes ataxia, respiratory depression, and hematuria after oral lethal doses in rats; [RTECS] A strong eye irritant, based on animal studies; [eChemPortal: HPVIS] May cause irritation; [MSDSonline]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Safety data

wgk: 3
tsca: TSCA listed
rtecs: UB8575000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H319
REACH Registrations: Active
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Hazardous Substances Data: 76-39-1(Hazardous Substances Data)

Chemistry & industry

Uses & manufacturing

UsesUsed in adhesives to bond tire cords; [Ullmann]

U.S. Production2023: 47,154,974 lb

Industry UsesIntermediate

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

1-Propanol, 2-methyl-2-nitro-: ACTIVE

Applications · 1 item

UsesThe direct hydrogenation of 2-Methyl-2-nitropropan-1-ol obtains product 2-amino-2-methyl-1-propanol (2-氨基-2-甲基-1-丙醇). 2-氨基-2-甲基-1-丙醇 is a kind of multifunction additive being widely known by the people, be widely used in coating and printing ink, metal working fluid, in the industries such as personal nursing and medicine intermediate.