Molecular Structure of Phenol,4-(1,1-dimethylethyl)-2-nitro- (CAS No. 3279-07-0):

IUPAC Name: 4-tert-Butyl-2-nitrophenol    
Synonyms: 2-Nitro-4-tert-butylphenol ; 4-tert-Butyl-2-nitrophenol  
Molecular Formula: C₁₀H₁₃NO₃
Molecular Weight: 195.22
CAS Registry Number: 3279-07-0
Melting Point: 27-29 °C(lit.)
Index of Refraction: 1.55
Molar Refractivity: 53.06 cm³
Molar Volume: 166.3 cm³
Surface Tension: 42.8 dyne/cm
Density: 1.173 g/cm³
Flash Point: 107.5 °C
Enthalpy of Vaporization: 52.06 kJ/mol
Boiling Point: 262.6 °C at 760 mmHg
Vapour Pressure: 0.00663 mmHg at 25°C
EINECS: 221-914-8
Product Categories: Industrial/Fine Chemicals;Aromatic Phenols;Organic Building Blocks;Oxygen Compounds;Phenols
Structure Descriptors of Phenol,4-(1,1-dimethylethyl)-2-nitro- (CAS No. 3279-07-0):
SMILES: O=[N+]([O-])c1cc(ccc1O)C(C)(C)C
InChI: InChI=1/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3
InChIKey: IHGNADPMUSNTJW-UHFFFAOYAY
Std. InChI: InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3
Std. InChIKey: IHGNADPMUSNTJW-UHFFFAOYSA-N

Safety Information of Phenol,4-(1,1-dimethylethyl)-2-nitro- (CAS No. 3279-07-0):
Hazard Codes: Xi 
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3