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tert-butyl N-(4-chlorophenyl)carbamate

HCID 546372
NotesReactions
Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
18437-66-6
Standard SMILES
CC(C)(C)OC(=O)Nc1ccc(Cl)cc1
InChIKey
VFEHOBXXLPHSOI-UHFFFAOYSA-N
Molecular formula
C11H14ClNO2
Average molar mass
227.69 g/mol
Monoisotopic mass
227.0713064

Names & identifiers

Preferred name
tert-butyl N-(4-chlorophenyl)carbamate
IUPAC
tert-butyl N-(4-chlorophenyl)carbamate
English name
4-Chloro-(N-Boc)aniline 97
Molecular formula
C11H14ClNO2
Molecular weight
227.69

Names & synonyms

tert-butyl N-(4-chlorophenyl)carbamateRefChem:896130674-120-218437-66-6tert-Butyl (4-chlorophenyl)carbamaten-boc-4-chloroanilinetert-Butyl 4-chlorophenylcarbamate4-Chloro-(N-Boc)anilineMFCD00816772N-tert-Butoxycarbonyl-4-chloroanilinetert-butyl4-chlorophenylcarbamatetert-Butyl(4-chlorophenyl)carbamate
Show more names
4-Chloro-(NN-Boc)anilineert-butylN-(4-chlorophenyl)carbamate
4-Chloro-N-Boc-anilineMaybridge1_008229SCHEMBL1972544-Chloro-(N-Boc)Aniline 97HMS564O01DTXSID90338102tert-butyl-4-chlorophenylcarbamate4-Chloro-(N-Boc)aniline, 97%

Database identifiers

CAS
18437-66-6
PubChem CID
546372
DTXSID
DTXSID90338102
EC Number
674-120-2
Nikkaji
J432.129D

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
38.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
15
Formal charge
0
Complexity
217

Physicochemical properties

Melting point
102 · 102-106 °C (lit.)
Boiling point
265.2 · 265.2±23.0 °C(Predicted)
Density
1.195 · 1.195±0.06 g/cm3(Predicted)
storage temp.
Store at room temperature
pka
12.99 · 12.99±0.70(Predicted)
form
Crystalline Powder
color
White
InChI
1S/C11H14ClNO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
InChIKey
VFEHOBXXLPHSOI-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)Nc1ccc(Cl)cc1
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302
Precautionary statements
501 · P501-P270-P264-P301+P312+P330

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 · 6 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.;There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).;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 InformationStatus: Active Update: 29-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27231
Hazard Classes and CategoriesAcute Tox. 4 (50%);Acute Tox. 4 (50%);Skin Irrit. 2 (50%);Eye Irrit. 2 (50%);Acute Tox. 4 (50%);STOT SE 3 (50%)

Regulatory information

Chemistry & industry

Applications

Uses4-Chloro-(N-Boc)aniline may be used in the synthesis of:4-[[9–chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-amino] benzoic acid(MLN8054)5-(4-aminophenyl)-3H-1,2-dithiol-3-thione(E)(4(prop-1-en-1-yl)phenyl)carbamate

Upstream & downstream products

Upstream raw materials

Di-tert-butyl dicarbonateEthyl acetateSodium bicarbonate4-Chloroaniline

Downstream products

tert-Butyl 4-cyanophenylcarbamate(S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol

Suppliers59 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]

Related reactions

19 records
New reaction record
HRID 19690 reaction equation
HRID 19690As reactantuspto-grants-2010_06
HRID 86975 reaction equation
HRID 86975As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 319600 reaction equation
HRID 319600As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 513122 reaction equation
HRID 513122As reactantuspto-grants-2015_08
HRID 513123 reaction equation
HRID 513123As reactantuspto-grants-2015_08
HRID 513124 reaction equation
HRID 513124As reactantuspto-grants-2015_08
HRID 897260 reaction equation
HRID 897260As reactantuspto-grants-2005_07
HRID 983521 reaction equation
HRID 983521As reactantuspto-grants-2005_03
Page 1 of 3

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
PPE
95 · Eyeshields, Gloves, type N95 (US)
Safety Statements
22 · 22-24/25
WGK Germany
3 · 3
HS Code
29242998 · 29242998
Storage Class
13 · 13 - Non Combustible Solids
REACH Registrations
Active
Regulatory InformationStatus: Active Update: 29-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27231

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29242998
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
22-24/25
Storage Class
13 - Non Combustible Solids
Hazard statements
H302
REACH Registrations
Active
Precautionary statements
P501-P270-P264-P301+P312+P330
上海迈瑞尔生化科技有限公司
4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
艾琪康医药科技(上海)有限公司13661411401 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
安徽合诺生物科技有限公司18455579438
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
赛默飞世尔科技(中国)有限公司800-810-5118 · [email protected]
白银承泽化工科技有限公司+86 943-8535351 13389336721 · [email protected]
上海石鑫医药科技有限公司021-18621020637 18621020637 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
斯派螺(武汉)药物研发有限公司[email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
北京汇科盈生物科技有限公司15210661751 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海百韧生物科技有限公司13564638271 · [email protected]
含山捷化生物科技有限公司0555-18055517827 18055517827 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
大连金点生物科技有限公司0411-0411-00000000 13644282108 · [email protected]
上海凌凯科技股份有限公司021-58950110 13124863828 · [email protected]
艾琪康医药科技(上海)有限公司13512160998; 13512160998 · [email protected]
上海尊理加生命科技有限公司021-34045219 13062664914 · [email protected]
烟台博运生物科技有限公司13793517650 13793517650 · [email protected]
淮安海玻瑞恩医药研发有限公司18114966287 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
AbaChemScene732-484-9848 · [email protected]
济南利恒生物科技有限公司0531-18763987518 18763987518 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
南京自在化工有限公司18061688856 · [email protected]
HaBo Hong Kong Co., Limited.+86-25-18512596065 · [email protected]
Aladdin Scientific[email protected]
嘉兴瑞恒生物科技有限公司0573-0573-82672231 13757365595 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
郑州汇聚化工有限公司037155153829 18003835034 · [email protected]