4-tert-Butyl-2,6-dinitrophenol

HCID 20042

Notes Reactions

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Basic information

CAS: 4097-49-8
Standard SMILES: CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: NJBDTWSOYUZQPM-UHFFFAOYSA-N
Molecular formula: C10H12N2O5
Average molar mass: 240.21 g/mol
Monoisotopic mass: 240.07462148

Names & identifiers

Preferred name: 4-tert-Butyl-2,6-dinitrophenol
IUPAC: 4-tert-butyl-2,6-dinitrophenol
English name: 4-tert-Butyl-2,6-dinitrophenol
Molecular formula: C10H12N2O5
Molecular weight: 240.21

Names & synonyms

4-tert-Butyl-2,6-dinitrophenol4097-49-8Phenol, 4-(1,1-dimethylethyl)-2,6-dinitro-M5S512RL03EINECS 223-856-9NSC-21491AI3-19044DTXSID50193971NSC 21491RefChem:526785DTXCID90116462223-856-9

Show more names

AKOS BC-0676LABOTEST-BB LT00160050(TERT)BUTYLDINITROPHENOL4-terti-Butyl-2,6-dinitrophenol4-TERT-BUTYL-2,6-DINITROPHENOL 97%4-tert-Butyl-2,6-dinitrophenol >4-TERT-BUTYL-2,6-DINITROPHENOL 99+%

InChI=1/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H2,6-Dinitro-4-tert-butylphenol4-(TERT-BUTYL)-2,6-DINITROPHENOLMFCD000519692,6-Dinitro-p-(tert-butyl)phenolNSC21491Phenol, 4-tert-butyl-2,6-dinitro-SCHEMBL690829

Database identifiers

CAS: 4097-49-8
PubChem CID: 20042
DTXSID: DTXSID50193971
UNII: M5S512RL03
EC Number: 223-856-9
Nikkaji: J113.305E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 112 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 290

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 93 · 93-96°C
form: powder to crystal
color: Light yellow to Yellow to Orange
BRN: 1986466 · 1986466
CAS DataBase Reference: 4097 · 4097-49-8(CAS DataBase Reference)
FDA UNII: 5 S512RL03 · M5S512RL03
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H331-H301+H311+H331-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P304+P340-P305+P351+P338-P501a
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2811 · 2811
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29089990 · 29089990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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. 3 (33.3%)

Safety data

ridadr: 2811
hs_code: 29089990
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS07
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H331-H301+H311+H331-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P304+P340-P305+P351+P338-P501a