2-Bromo-4-methyl-6-nitrophenol

HCID 29918CAS 20039-91-2

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIKey: ABMPSIRCVCUHLO-UHFFFAOYSA-N
Molecular formula: C7H6BrNO3
Average molar mass: 232.03 g/mol
Monoisotopic mass: 230.95310515

Names & identifiers

Preferred name: 2-Bromo-4-methyl-6-nitrophenol
IUPAC: 2-bromo-4-methyl-6-nitrophenol
English name: 2-Bromo-4-methyl-6-nitrophenol
Molecular formula: C7H6BrNO3
Molecular weight: 232.03

Names & synonyms

2-BROMO-4-METHYL-6-NITROPHENOL20039-91-2DTXSID30942040RefChem:466599DTXCID101370459674-059-1Phenol, 2-bromo-4-methyl-6-nitro-MFCD000605362-bromo-4-methyl-6-nitro-phenol2-Bromo-6-nitro-4-cresolSCHEMBL33600116-Nitro-2-brom-4-methylphenol

Show more names

SCHEMBL280004532-Nitro-4-methyl-6-bromophenol6-bromo-4-methyl-2-nitrophenolAKOS009110327AS-92046SY062397DB-020640CS-0135289

Database identifiers

CAS: 20039-91-2
PubChem CID: 29918
DTXSID: DTXSID30942040
EC Number: 674-059-1
Nikkaji: J1.581.951K

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 182

Physicochemical properties

Melting point: 68 °C · 68°C
Boiling point: 254.1 · 254.1±35.0 °C(Predicted)
Density: 1.755 · 1.755±0.06 g/cm3(Predicted)
pka: 5.69 · 5.69±0.38(Predicted)
CAS DataBase Reference: 20039 · 20039-91-2(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
Hazard Codes: Xi
RIDADR: 1759 · UN1759
HazardClass: IRRITANT, IRRITANT-HARMFUL
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 · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

ridadr: UN1759
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
hazard_class: IRRITANT, IRRITANT-HARMFUL
Hazard statements: H314
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)
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501