Phenol, 4-(1,1-dimethylethyl)-2-nitro-

HCID 18661
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
3279-07-0
Standard SMILES
CC(C)(C)c1ccc(O)c([N+](=O)[O-])c1
InChIKey
IHGNADPMUSNTJW-UHFFFAOYSA-N
Molecular formula
C10H13NO3
Average molar mass
195.21 g/mol
Monoisotopic mass
195.08954328

Names & identifiers

Preferred name
Phenol, 4-(1,1-dimethylethyl)-2-nitro-
IUPAC
4-tert-butyl-2-nitrophenol
English name
4-tert-Butyl-2-nitrophenol
Molecular formula
C10H13NO3
Molecular weight
195.22

Names & synonyms

4-tert-Butyl-2-nitrophenol3279-07-02-Nitro-4-tert-butylphenolPhenol, 4-(1,1-dimethylethyl)-2-nitro-Q94NDU9GTFEINECS 221-914-8NSC-36629DTXSID9074642NSC 366294-(1,1-DIMETHYLETHYL)-2-NITROPHENOLRefChem:172798DTXCID2038574
Show more names
4-T-BUTYL-2-NITROPHENOL2-Nitryl-4-tert-butylphenolO-NITRO-P-(TERT)BUTYL PHENOL4-tert-Butyl-2-nitrophenol >4-TERT-BUTYL-2-NITROPHENOL 98+%4-tert-Butyl-2-nitrophenol ISO 9001：2015 REACH
InChI=1/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H4-(TERT-BUTYL)-2-NITROPHENOLMFCD001918884-tert.-butyl-2-nitrophenolPhenol, 4-(1,1-dimethylethyl)-2-nitroNSC36629UNII-Q94NDU9GTFo-nitro-p-t-butyl-phenol

Database identifiers

CAS
3279-07-0
PubChem CID
18661
DTXSID
DTXSID9074642
UNII
Q94NDU9GTF
EC Number
221-914-8
Nikkaji
J27.353H

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
66.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
14

Experimental & physicochemical properties

Kovats Retention Index1361

Physicochemical properties

Melting point
27 · 27-29 °C(lit.)
Boiling point
97 °C1 · 97 °C1 mm Hg(lit.)
Density
1.12 g/mL · 1.12 g/mL at 25 °C(lit.)
refractive index
1.55 · 1.5500-1.5530
Flash point
230 °F · >230 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

Regulatory information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29089990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 4-(1,1-dimethylethyl)-2-nitro-: ACTIVE

Applications

Uses4-tert-Butyl-2-nitrophenol may be used for the preparation of (2-hydroxy-3-nitro-5-tert-butylbenzyl)trimethylammonium iodide.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

38 records
New reaction record

Compound notes

Loading…