Basic information
- CAS
4450-68-4- Standard SMILES
Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1- InChIKey
QXTKWWMLNUQOLB-UHFFFAOYSA-N- Molecular formula
- C14H13NO5S
- Average molar mass
- 307.32 g/mol
- Monoisotopic mass
- 307.05144369
Names & identifiers
- Preferred name
- Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
- IUPAC
- (4-nitrophenyl)methyl 4-methylbenzenesulfonate
- English name
- 1-methyl-4-[(4-nitrophenyl)methoxysulfonyl]benzene
- Molecular formula
- C14H13NO5S
- Molecular weight
- 307.33
Names & synonyms
Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)DTXSID6063480Benzenemethanol, 4-nitro-, 1-(4-methylbenzenesulfonate)RefChem:563518DTXCID0040339685-544-2p-Nitrobenzyl tosylate4450-68-44-Nitrobenzyl tosylate(4-nitrophenyl)methyl 4-methylbenzenesulfonate(4-nitrophenyl)methyl 4-methylbenzene-1-sulfonate4-Nitrobenzyl 4-methylbenzenesulfonate
Show more names
DYPR0401p-Nitrobenzyl p-toluenesulfonatep-Nitrobenzyl p-methylbenzenesulfonatep-Toluenesulfonic acid p-nitrobenzyl ester（4-NITROPHENYL)METHYL 4-METHYLBENZENESULFONATE4-Nitrobenzyl alcohol, 4-Methylbenzenesulfonate4-Methylbenzenesulfonic acid 4-nitrobenzyl ester
CCRIS 51211-METHYL-4-[(4-NITROPHENYL)METHOXYSULFONYL]BENZENESCHEMBL1979684-nitrobenzyl p-toluenesulfonateBENZYL ALCOHOL, p-NITRO-, p-TOLUENESULFONATE (ester)QXTKWWMLNUQOLB-UHFFFAOYSA-NDB-397217NS00124859
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 437
Physicochemical properties
- Melting point
- 105 · 105.0-105.5 °C
- Boiling point
- 498.5 · 498.5±33.0 °C(Predicted)
- Density
- 1.357 · 1.357
- InChI
- InChI=1S/C14H13NO5S/c1-11-2-8-14(9-3-11)21(18,19)20-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
- InChIKey
- QXTKWWMLNUQOLB-UHFFFAOYSA-N
- SMILES
- C1(C)=CC=C(S(OCC2=CC=C([N+]([O-])=O)C=C2)(=O)=O)C=C1
- EPA Substance Registry System
- 4 · Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester) (4450-68-4)
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 317 · H317-H334
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H317-H334
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenemethanol, 4-nitro-, 1-(4-methylbenzenesulfonate): ACTIVE
Suppliers16 total
上海大然化学有限公司021-64478606 · [email protected]
武汉华瀚鼎诚新材料科技有限公司18963961905 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
湖北长耀生物科技有限公司17683887209 17683887209 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
杭州宇昊化工科技有限公司0571-82693216 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
青岛中山荣玺化学有限公司0532-58564956 15165253168 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
苏州诺行贸易有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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