CAS 700-38-9 6-Nitro-m-cresol (HCID 12788)

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Basic information

CAS: 700-38-9
Standard SMILES: Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: NQXUSSVLFOBRSE-UHFFFAOYSA-N
Molecular formula: C7H7NO3
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.04259308

Names & identifiers

Preferred name: 6-Nitro-m-cresol
IUPAC: 5-methyl-2-nitrophenol
English name: 5-Methyl-2-nitrophenol
Molecular formula: C7H7NO3
Molecular weight: 153.14

Names & synonyms

5-METHYL-2-NITROPHENOL6-Nitro-m-cresol3-Hydroxy-4-nitrotoluene5-methyl-2-nitro-phenolm-Cresol, 6-nitro-2-nitro-5-methylphenolNSC 3142EINECS 211-843-0UNII-Z0B5EO9752AI3-19031Z0B5EO9752NSC-3142

Show more names

6-nitro-m-creso6-AMINO-3-CRESOL6-NITRO-3-CRESOL6-NITRO-META-CRESOL6-Nitro-m-cresol>5-Methyl-2-nitrophen5-methyl-2-nitro-pheno6-AMINO-3-METHYLPHENOL

NITRO-M-CRESOL, 6-DTXSID002202615-Methyl-2-nitrophenol (3-6)RefChem:105088DTXCID00142752211-843-0InChI=1/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1HNQXUSSVLFOBRSE-UHFFFAOYSA-N

Database identifiers

CAS: 700-38-9
PubChem CID: 12788
DTXSID: DTXSID00220261
UNII: Z0B5EO9752
EC Number: 211-843-0
Nikkaji: J141.534D

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 154

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

LogP2.31

Physicochemical properties

Melting point: 53 · 53-56 °C(lit.)
Boiling point: 266.03 °C · 266.03°C (rough estimate)
Density: 1.2744 · 1.2744 (estimate)
refractive index: 1.5744 · 1.5744 (estimate)
Flash point: 229 °F · 229 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 1 · pK1:7.41 (25°C,μ=0.1)
form: Crystalline Chunks
color: Yellow to greenish
BRN: 1868030 · 1868030
Henry's Law Constant

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (15.2%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Phenol, 5-methyl-2-nitro-

Hazard Classes and CategoriesAcute Tox. 4 (15.2%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: SM1130950
ridadr: 2446
hs_code: 29089000
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Hazard Classifications

Chemistry & industry

Applications · 3 items

Uses5-Methyl-2-nitrophenol is a general chemical reagent used in the synthesis of antifungal benzoxazine-3-4(H)-one derivatives. Also used in the preparation of Levofloxacin precursors.

Uses5-Methyl-2-nitrophenol was used in the synthesis of 3-methoxy-4-nitrotoluene.

General Description5-Methyl-2-nitrophenol is a chlorination by-product of butamifos.